Basic Information
Formula
Y7FeI12
MP-ID
mp-991566
Elements
3
Sites
20
Density
2.8685
g/cm³
Volume
1,274.14
ų
Cell a
9.0272
Å
Cell b
12.7664
Å
Cell c
12.7664
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-1
Point Group
-1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 8.00 | 11.0560 | 13.5 | (0,1,-1,-1) |
| 9.80 | 9.0272 | 1.4 | (1,0,-1,0) |
| 12.66 | 6.9924 | 11.8 | (1,1,-2,-1) |
| 13.87 | 6.3832 | 2.4 | (0,1,-1,-2) |
| 16.03 | 5.5280 | 3.1 | (0,2,-2,-2) |
| 17.01 | 5.2118 | 36.8 | (1,-1,0,2) |
| 18.82 | 4.7143 | 33.3 | (1,2,-3,-2) |
| 21.26 | 4.1788 | 100.0 | (2,1,-3,-1) |
| 23.46 | 3.7922 | 12.7 | (1,2,-3,-3) |
| 24.15 | 3.6853 | 18.3 | (2,1,-3,-2) |
| 25.48 | 3.4962 | 4.3 | (2,2,-4,-2) |
| 26.12 | 3.4120 | 55.7 | (1,3,-4,-3) |
| 27.96 | 3.1916 | 1.3 | (0,2,-2,-4) |
| 29.12 | 3.0664 | 53.3 | (2,2,-4,-3) |
| 29.69 | 3.0091 | 1.9 | (3,0,-3,0) |
| 30.80 | 2.9034 | 70.7 | (3,1,-4,-1) |
| 31.34 | 2.8546 | 2.1 | (2,3,-5,-3) |
| 32.91 | 2.7218 | 27.6 | (3,1,-4,-2) |
| 33.92 | 2.6429 | 10.6 | (3,2,-5,-2) |
| 34.42 | 2.6059 | 20.4 | (2,-2,0,4) |
| 35.39 | 2.5364 | 15.8 | (2,3,-5,-4) |
| 36.81 | 2.4419 | 28.6 | (3,2,-5,-3) |
| 37.27 | 2.4126 | 7.1 | (0,4,-4,-5) |
| 38.18 | 2.3571 | 17.9 | (2,4,-6,-4) |
Energy Properties
Formation Energy/atom
-0.31079
eV/atom
Energy/atom
-3.92688
eV/atom
Energy above Hull
1.0981
eV/atom
Uncorrected Energy
-3.6995
eV/atom
Volume/atom
63.71
ų
c/a Ratio
1.4142
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.7274
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.001360
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
I · 0.600
Element Family
N/A
Solute Fraction
0.400
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.406
Family
I-rich Multi-Component
Matrix Element
I · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-991566
Reference Citation
The crystal structure and related material properties of Y7FeI12 were obtained from the Materials Project database (MP-ID: mp-991566, 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_Y7FeI12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.02717100
_cell_length_b 12.76634700
_cell_length_c 12.76634741
_cell_angle_alpha 120.00000153
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y7FeI12
_chemical_formula_sum 'Y7 Fe1 I12'
_cell_volume 1274.13544578
_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 0.70963700 0.02193600 0.93033400 1.0
Y Y1 1 0.97806400 0.09160200 0.80123900 1.0
Y Y2 1 0.50000000 0.50000000 0.00000000 1.0
Y Y3 1 0.09160200 0.70963700 0.73157200 1.0
Y Y4 1 0.29036300 0.97806400 0.06966600 1.0
Y Y5 1 0.90839800 0.29036300 0.26842800 1.0
Y Y6 1 0.02193600 0.90839800 0.19876100 1.0
Fe Fe7 1 0.00000000 0.00000000 0.00000000 1.0
I I8 1 0.07270300 0.77231900 0.45051700 1.0
I I9 1 0.38658100 0.84082400 0.30509900 1.0
I I10 1 0.61341900 0.15917600 0.69490100 1.0
I I11 1 0.22768100 0.32180200 0.39450500 1.0
I I12 1 0.77231900 0.67819800 0.60549500 1.0
I I13 1 0.67819800 0.92729700 0.15497700 1.0
I I14 1 0.53572500 0.38658100 0.22740400 1.0
I I15 1 0.84082400 0.46427500 0.07769500 1.0
I I16 1 0.92729700 0.22768100 0.54948300 1.0
I I17 1 0.32180200 0.07270300 0.84502300 1.0
I I18 1 0.46427500 0.61341900 0.77259600 1.0
I I19 1 0.15917600 0.53572500 0.92230500 1.0
