Y6Fe23
Traditional Materials TRAMP-ID: mp-30641 · Space group: Fm-3m (#225)
Basic Information
Formula
Y6Fe23
MP-ID
mp-30641
Elements
2
Sites
29
Density
6.9114
g/cm³
Volume
436.77
ų
Cell a
8.5164
Å
Cell b
8.5164
Å
Cell c
8.5164
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 12.73 | 6.9536 | 2.8 | (1,1,1) |
| 14.71 | 6.0220 | 6.9 | (1,1,0) |
| 25.62 | 3.4768 | 4.1 | (2,2,2) |
| 29.67 | 3.0110 | 5.7 | (2,2,0) |
| 32.40 | 2.7631 | 11.5 | (3,2,2) |
| 33.27 | 2.6931 | 3.5 | (3,2,1) |
| 36.55 | 2.4585 | 20.3 | (3,3,2) |
| 38.85 | 2.3179 | 63.1 | (3,3,3) |
| 42.46 | 2.1291 | 100.0 | (4,2,2) |
| 44.50 | 2.0358 | 17.6 | (4,3,2) |
| 45.17 | 2.0073 | 11.9 | (4,3,3) |
| 47.76 | 1.9043 | 7.9 | (4,3,1) |
| 49.64 | 1.8367 | 9.3 | (4,4,3) |
| 50.25 | 1.8157 | 4.2 | (4,4,2) |
| 54.40 | 1.6865 | 7.9 | (5,3,3) |
| 54.98 | 1.6702 | 1.1 | (5,3,2) |
| 58.90 | 1.5680 | 4.2 | (5,4,4) |
| 61.60 | 1.5055 | 5.4 | (4,4,0) |
| 63.19 | 1.4714 | 11.2 | (5,5,3) |
| 65.79 | 1.4194 | 15.3 | (6,3,3) |
| 67.33 | 1.3907 | 8.5 | (6,3,2) |
| 69.85 | 1.3466 | 1.6 | (6,4,2) |
| 71.34 | 1.3220 | 6.7 | (6,5,4) |
| 71.84 | 1.3141 | 3.9 | (6,5,3) |
Energy Properties
Formation Energy/atom
-0.03277
eV/atom
Energy/atom
-8.09708
eV/atom
Energy above Hull
0.0099
eV/atom
Uncorrected Energy
-8.0971
eV/atom
Volume/atom
15.06
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
51.1136
μB
Mag. Ordering
FiM
Mag. Sites
29
Magnetization/Volume
0.117030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.793
Element Family
N/A
Solute Fraction
0.207
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.927
Family
Fe-rich Alloy
Matrix Element
Fe · 0.793
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30641
Reference Citation
The crystal structure and related material properties of Y6Fe23 were obtained from the Materials Project database (MP-ID: mp-30641, 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
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Raw CIF Data
# generated using pymatgen
data_Y6Fe23
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51637427
_cell_length_b 8.51637427
_cell_length_c 8.51637427
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y6Fe23
_chemical_formula_sum 'Y6 Fe23'
_cell_volume 436.76639909
_cell_formula_units_Z 1
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
Y Y0 1 0.20916100 0.20916100 0.79083900 1.0
Y Y1 1 0.20916100 0.79083900 0.79083900 1.0
Y Y2 1 0.79083900 0.20916100 0.20916100 1.0
Y Y3 1 0.20916100 0.79083900 0.20916100 1.0
Y Y4 1 0.79083900 0.20916100 0.79083900 1.0
Y Y5 1 0.79083900 0.79083900 0.20916100 1.0
Fe Fe6 1 0.50000000 0.50000000 0.50000000 1.0
Fe Fe7 1 0.50000000 0.50000000 0.00000000 1.0
Fe Fe8 1 0.00000000 0.50000000 0.50000000 1.0
Fe Fe9 1 0.50000000 0.00000000 0.00000000 1.0
Fe Fe10 1 0.00000000 0.00000000 0.50000000 1.0
Fe Fe11 1 0.00000000 0.50000000 0.00000000 1.0
Fe Fe12 1 0.50000000 0.00000000 0.50000000 1.0
Fe Fe13 1 0.62192700 0.13422000 0.62192700 1.0
Fe Fe14 1 0.37807300 0.37807300 0.86578000 1.0
Fe Fe15 1 0.86578000 0.37807300 0.37807300 1.0
Fe Fe16 1 0.37807300 0.37807300 0.37807300 1.0
Fe Fe17 1 0.13422000 0.62192700 0.62192700 1.0
Fe Fe18 1 0.62192700 0.62192700 0.62192700 1.0
Fe Fe19 1 0.62192700 0.62192700 0.13422000 1.0
Fe Fe20 1 0.37807300 0.86578000 0.37807300 1.0
Fe Fe21 1 0.82396600 0.52810100 0.82396600 1.0
Fe Fe22 1 0.17603400 0.17603400 0.47189900 1.0
Fe Fe23 1 0.47189900 0.17603400 0.17603400 1.0
Fe Fe24 1 0.17603400 0.17603400 0.17603400 1.0
Fe Fe25 1 0.52810100 0.82396600 0.82396600 1.0
Fe Fe26 1 0.82396600 0.82396600 0.82396600 1.0
Fe Fe27 1 0.82396600 0.82396600 0.52810100 1.0
Fe Fe28 1 0.17603400 0.47189900 0.17603400 1.0
