Sc29Fe6
Traditional Materials TRAMP-ID: mp-30702 · Space group: Pm-3 (#200)
Basic Information
Formula
Sc29Fe6
MP-ID
mp-30702
Elements
2
Sites
140
Density
3.6778
g/cm³
Volume
2,959.66
ų
Cell a
14.3576
Å
Cell b
14.3576
Å
Cell c
14.3576
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3
Point Group
m-3
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.33 | 7.1788 | 1.4 | (2,0,0) |
| 17.47 | 5.0762 | 5.9 | (2,2,0) |
| 19.55 | 4.5403 | 14.4 | (3,1,0) |
| 21.44 | 4.1447 | 3.3 | (2,2,2) |
| 23.18 | 3.8372 | 6.6 | (3,2,1) |
| 24.80 | 3.5894 | 1.7 | (4,0,0) |
| 28.49 | 3.1331 | 1.8 | (4,2,1) |
| 31.78 | 2.8158 | 23.0 | (4,3,1) |
| 33.61 | 2.6661 | 11.2 | (4,3,2) |
| 34.21 | 2.6213 | 34.8 | (5,2,1) |
| 35.36 | 2.5381 | 7.5 | (4,4,0) |
| 36.49 | 2.4623 | 80.3 | (5,3,0) |
| 37.04 | 2.4269 | 5.7 | (5,3,1) |
| 37.59 | 2.3929 | 34.0 | (6,0,0) |
| 38.13 | 2.3604 | 7.0 | (6,1,0) |
| 38.66 | 2.3291 | 100.0 | (6,1,1) |
| 39.70 | 2.2701 | 9.6 | (6,2,0) |
| 40.22 | 2.2423 | 3.6 | (6,2,1) |
| 40.73 | 2.2154 | 3.7 | (5,4,1) |
| 41.73 | 2.1645 | 2.3 | (6,2,2) |
| 42.22 | 2.1403 | 1.4 | (6,3,0) |
| 42.71 | 2.1169 | 8.3 | (6,3,1) |
| 44.16 | 2.0511 | 1.5 | (6,3,2) |
| 44.63 | 2.0305 | 1.5 | (7,1,0) |
Energy Properties
Formation Energy/atom
-0.04153
eV/atom
Energy/atom
-6.74044
eV/atom
Energy above Hull
0.0289
eV/atom
Uncorrected Energy
-6.7404
eV/atom
Volume/atom
21.14
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2426
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.829
Element Family
N/A
Solute Fraction
0.171
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.615
Family
Binary Alloy
Matrix Element
Sc · 0.829
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30702
Reference Citation
The crystal structure and related material properties of Sc29Fe6 were obtained from the Materials Project database (MP-ID: mp-30702, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Sc29Fe6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 14.35756100
_cell_length_b 14.35756100
_cell_length_c 14.35756100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc29Fe6
_chemical_formula_sum 'Sc116 Fe24'
_cell_volume 2959.66127661
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.50000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.37507000 0.00000000 0.00000000 1.0
Sc Sc3 1 0.00000000 0.37507000 0.00000000 1.0
Sc Sc4 1 0.00000000 0.00000000 0.37507000 1.0
Sc Sc5 1 0.00000000 0.62493000 0.00000000 1.0
Sc Sc6 1 0.00000000 0.00000000 0.62493000 1.0
Sc Sc7 1 0.62493000 0.00000000 0.00000000 1.0
Sc Sc8 1 0.24971800 0.50000000 0.00000000 1.0
Sc Sc9 1 0.00000000 0.24971800 0.50000000 1.0
Sc Sc10 1 0.50000000 0.00000000 0.24971800 1.0
Sc Sc11 1 0.00000000 0.75028200 0.50000000 1.0
Sc Sc12 1 0.50000000 0.00000000 0.75028200 1.0
Sc Sc13 1 0.75028200 0.50000000 0.00000000 1.0
Sc Sc14 1 0.12453400 0.50000000 0.50000000 1.0
Sc Sc15 1 0.50000000 0.12453400 0.50000000 1.0
Sc Sc16 1 0.50000000 0.50000000 0.12453400 1.0
Sc Sc17 1 0.50000000 0.87546600 0.50000000 1.0
Sc Sc18 1 0.50000000 0.50000000 0.87546600 1.0
Sc Sc19 1 0.87546600 0.50000000 0.50000000 1.0
Sc Sc20 1 0.00000000 0.11210600 0.18773700 1.0
Sc Sc21 1 0.18773700 0.00000000 0.11210600 1.0
Sc Sc22 1 0.11210600 0.18773700 0.00000000 1.0
Sc Sc23 1 0.88789400 0.81226300 0.00000000 1.0
Sc Sc24 1 0.18773700 0.00000000 0.88789400 1.0
Sc Sc25 1 0.88789400 0.18773700 0.00000000 1.0
Sc Sc26 1 0.81226300 0.00000000 0.11210600 1.0
Sc Sc27 1 0.81226300 0.00000000 0.88789400 1.0
Sc Sc28 1 0.11210600 0.81226300 0.00000000 1.0
Sc Sc29 1 0.00000000 0.88789400 0.81226300 1.0
Sc Sc30 1 0.00000000 0.11210600 0.81226300 1.0
Sc Sc31 1 0.00000000 0.88789400 0.18773700 1.0
Sc Sc32 1 0.00000000 0.39432300 0.33448500 1.0
Sc Sc33 1 0.33448500 0.00000000 0.39432300 1.0
Sc Sc34 1 0.39432300 0.33448500 0.00000000 1.0
Sc Sc35 1 0.60567700 0.66551500 0.00000000 1.0
Sc Sc36 1 0.33448500 0.00000000 0.60567700 1.0
Sc Sc37 1 0.60567700 0.33448500 0.00000000 1.0
Sc Sc38 1 0.66551500 0.00000000 0.39432300 1.0
Sc Sc39 1 0.66551500 0.00000000 0.60567700 1.0
Sc Sc40 1 0.39432300 0.66551500 0.00000000 1.0
Sc Sc41 1 0.00000000 0.60567700 0.66551500 1.0
Sc Sc42 1 0.00000000 0.39432300 0.66551500 1.0
Sc Sc43 1 0.00000000 0.60567700 0.33448500 1.0
Sc Sc44 1 0.50000000 0.38825200 0.31107300 1.0
Sc Sc45 1 0.31107300 0.50000000 0.38825200 1.0
Sc Sc46 1 0.38825200 0.31107300 0.50000000 1.0
Sc Sc47 1 0.61174800 0.68892700 0.50000000 1.0
Sc Sc48 1 0.31107300 0.50000000 0.61174800 1.0
Sc Sc49 1 0.61174800 0.31107300 0.50000000 1.0
Sc Sc50 1 0.68892700 0.50000000 0.38825200 1.0
Sc Sc51 1 0.68892700 0.50000000 0.61174800 1.0
Sc Sc52 1 0.38825200 0.68892700 0.50000000 1.0
Sc Sc53 1 0.50000000 0.61174800 0.68892700 1.0
Sc Sc54 1 0.50000000 0.38825200 0.68892700 1.0
Sc Sc55 1 0.50000000 0.61174800 0.31107300 1.0
Sc Sc56 1 0.50000000 0.15249300 0.10571400 1.0
Sc Sc57 1 0.10571400 0.50000000 0.15249300 1.0
Sc Sc58 1 0.15249300 0.10571400 0.50000000 1.0
Sc Sc59 1 0.84750700 0.89428600 0.50000000 1.0
Sc Sc60 1 0.10571400 0.50000000 0.84750700 1.0
Sc Sc61 1 0.84750700 0.10571400 0.50000000 1.0
Sc Sc62 1 0.89428600 0.50000000 0.15249300 1.0
Sc Sc63 1 0.89428600 0.50000000 0.84750700 1.0
Sc Sc64 1 0.15249300 0.89428600 0.50000000 1.0
Sc Sc65 1 0.50000000 0.84750700 0.89428600 1.0
Sc Sc66 1 0.50000000 0.15249300 0.89428600 1.0
Sc Sc67 1 0.50000000 0.84750700 0.10571400 1.0
Sc Sc68 1 0.29241000 0.18365200 0.11260100 1.0
Sc Sc69 1 0.11260100 0.29241000 0.18365200 1.0
Sc Sc70 1 0.18365200 0.11260100 0.29241000 1.0
Sc Sc71 1 0.81634800 0.88739900 0.29241000 1.0
Sc Sc72 1 0.11260100 0.70759000 0.81634800 1.0
Sc Sc73 1 0.81634800 0.11260100 0.70759000 1.0
Sc Sc74 1 0.88739900 0.70759000 0.18365200 1.0
Sc Sc75 1 0.88739900 0.29241000 0.81634800 1.0
Sc Sc76 1 0.18365200 0.88739900 0.70759000 1.0
Sc Sc77 1 0.29241000 0.81634800 0.88739900 1.0
Sc Sc78 1 0.70759000 0.18365200 0.88739900 1.0
Sc Sc79 1 0.70759000 0.81634800 0.11260100 1.0
Sc Sc80 1 0.70759000 0.81634800 0.88739900 1.0
Sc Sc81 1 0.88739900 0.70759000 0.81634800 1.0
Sc Sc82 1 0.81634800 0.88739900 0.70759000 1.0
Sc Sc83 1 0.18365200 0.11260100 0.70759000 1.0
Sc Sc84 1 0.88739900 0.29241000 0.18365200 1.0
Sc Sc85 1 0.18365200 0.88739900 0.29241000 1.0
Sc Sc86 1 0.11260100 0.29241000 0.81634800 1.0
Sc Sc87 1 0.11260100 0.70759000 0.18365200 1.0
Sc Sc88 1 0.81634800 0.11260100 0.29241000 1.0
Sc Sc89 1 0.70759000 0.18365200 0.11260100 1.0
Sc Sc90 1 0.29241000 0.81634800 0.11260100 1.0
Sc Sc91 1 0.29241000 0.18365200 0.88739900 1.0
Sc Sc92 1 0.20085300 0.30752300 0.38825400 1.0
Sc Sc93 1 0.38825400 0.20085300 0.30752300 1.0
Sc Sc94 1 0.30752300 0.38825400 0.20085300 1.0
Sc Sc95 1 0.69247700 0.61174600 0.20085300 1.0
Sc Sc96 1 0.38825400 0.79914700 0.69247700 1.0
Sc Sc97 1 0.69247700 0.38825400 0.79914700 1.0
Sc Sc98 1 0.61174600 0.79914700 0.30752300 1.0
Sc Sc99 1 0.61174600 0.20085300 0.69247700 1.0
Sc Sc100 1 0.30752300 0.61174600 0.79914700 1.0
Sc Sc101 1 0.20085300 0.69247700 0.61174600 1.0
Sc Sc102 1 0.79914700 0.30752300 0.61174600 1.0
Sc Sc103 1 0.79914700 0.69247700 0.38825400 1.0
Sc Sc104 1 0.79914700 0.69247700 0.61174600 1.0
Sc Sc105 1 0.61174600 0.79914700 0.69247700 1.0
Sc Sc106 1 0.69247700 0.61174600 0.79914700 1.0
Sc Sc107 1 0.30752300 0.38825400 0.79914700 1.0
Sc Sc108 1 0.61174600 0.20085300 0.30752300 1.0
Sc Sc109 1 0.30752300 0.61174600 0.20085300 1.0
Sc Sc110 1 0.38825400 0.20085300 0.69247700 1.0
Sc Sc111 1 0.38825400 0.79914700 0.30752300 1.0
Sc Sc112 1 0.69247700 0.38825400 0.20085300 1.0
Sc Sc113 1 0.79914700 0.30752300 0.38825400 1.0
Sc Sc114 1 0.20085300 0.69247700 0.38825400 1.0
Sc Sc115 1 0.20085300 0.30752300 0.61174600 1.0
Fe Fe116 1 0.00000000 0.20094500 0.32887600 1.0
Fe Fe117 1 0.32887600 0.00000000 0.20094500 1.0
Fe Fe118 1 0.20094500 0.32887600 0.00000000 1.0
Fe Fe119 1 0.79905500 0.67112400 0.00000000 1.0
Fe Fe120 1 0.32887600 0.00000000 0.79905500 1.0
Fe Fe121 1 0.79905500 0.32887600 0.00000000 1.0
Fe Fe122 1 0.67112400 0.00000000 0.20094500 1.0
Fe Fe123 1 0.67112400 0.00000000 0.79905500 1.0
Fe Fe124 1 0.20094500 0.67112400 0.00000000 1.0
Fe Fe125 1 0.00000000 0.79905500 0.67112400 1.0
Fe Fe126 1 0.00000000 0.20094500 0.67112400 1.0
Fe Fe127 1 0.00000000 0.79905500 0.32887600 1.0
Fe Fe128 1 0.50000000 0.30572700 0.16799000 1.0
Fe Fe129 1 0.16799000 0.50000000 0.30572700 1.0
Fe Fe130 1 0.30572700 0.16799000 0.50000000 1.0
Fe Fe131 1 0.69427300 0.83201000 0.50000000 1.0
Fe Fe132 1 0.16799000 0.50000000 0.69427300 1.0
Fe Fe133 1 0.69427300 0.16799000 0.50000000 1.0
Fe Fe134 1 0.83201000 0.50000000 0.30572700 1.0
Fe Fe135 1 0.83201000 0.50000000 0.69427300 1.0
Fe Fe136 1 0.30572700 0.83201000 0.50000000 1.0
Fe Fe137 1 0.50000000 0.69427300 0.83201000 1.0
Fe Fe138 1 0.50000000 0.30572700 0.83201000 1.0
Fe Fe139 1 0.50000000 0.69427300 0.16799000 1.0
