Fe7Se3
Traditional Materials TRAMP-ID: mp-952967 · Space group: Pnma (#62)
Basic Information
Formula
Fe7Se3
MP-ID
mp-952967
Elements
2
Sites
40
Density
7.3972
g/cm³
Volume
563.72
ų
Cell a
5.6463
Å
Cell b
7.9636
Å
Cell c
12.5370
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 13.17 | 6.7221 | 1.8 | (0,1,1) |
| 17.22 | 5.1482 | 11.8 | (1,0,1) |
| 21.18 | 4.1953 | 4.8 | (1,0,2) |
| 22.33 | 3.9818 | 4.3 | (0,2,0) |
| 23.98 | 3.7117 | 6.7 | (1,1,2) |
| 26.54 | 3.3590 | 3.5 | (1,0,3) |
| 28.34 | 3.1497 | 32.0 | (1,2,1) |
| 28.48 | 3.1343 | 8.5 | (0,0,4) |
| 30.96 | 2.8881 | 5.5 | (1,2,2) |
| 31.69 | 2.8231 | 2.5 | (2,0,0) |
| 32.51 | 2.7542 | 9.0 | (2,0,1) |
| 32.68 | 2.7404 | 1.3 | (1,0,4) |
| 33.68 | 2.6609 | 12.0 | (2,1,0) |
| 34.54 | 2.5970 | 4.5 | (0,3,1) |
| 34.62 | 2.5912 | 1.2 | (1,1,4) |
| 34.85 | 2.5741 | 6.4 | (2,0,2) |
| 36.69 | 2.4493 | 1.7 | (2,1,2) |
| 38.14 | 2.3594 | 21.1 | (1,3,1) |
| 38.48 | 2.3394 | 6.5 | (2,0,3) |
| 39.11 | 2.3030 | 54.3 | (2,2,0) |
| 39.32 | 2.2916 | 16.0 | (1,0,5) |
| 40.20 | 2.2432 | 12.2 | (1,3,2) |
| 40.25 | 2.2407 | 11.2 | (0,3,3) |
| 40.98 | 2.2022 | 77.4 | (1,1,5) |
Energy Properties
Formation Energy/atom
-0.04020
eV/atom
Energy/atom
-7.01799
eV/atom
Energy above Hull
0.2646
eV/atom
Uncorrected Energy
-6.8764
eV/atom
Volume/atom
14.09
ų
c/a Ratio
2.2204
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
69.5633
μB
Mag. Ordering
FM
Mag. Sites
28
Magnetization/Volume
0.123400
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.700
Element Family
N/A
Solute Fraction
0.300
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.632
Family
Fe-rich Alloy
Matrix Element
Fe · 0.700
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-952967
Reference Citation
The crystal structure and related material properties of Fe7Se3 were obtained from the Materials Project database (MP-ID: mp-952967, 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_Fe7Se3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.64625500
_cell_length_b 7.96357600
_cell_length_c 12.53700400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe7Se3
_chemical_formula_sum 'Fe28 Se12'
_cell_volume 563.71862205
_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
Fe Fe0 1 0.48206700 0.50831100 0.19664600 1.0
Fe Fe1 1 0.68100000 0.41309600 0.00862100 1.0
Fe Fe2 1 0.25177600 0.25000000 0.29908200 1.0
Fe Fe3 1 0.18100000 0.08690400 0.49137900 1.0
Fe Fe4 1 0.01793300 0.49168900 0.69664600 1.0
Fe Fe5 1 0.81715500 0.25000000 0.81361600 1.0
Fe Fe6 1 0.18284500 0.75000000 0.18638400 1.0
Fe Fe7 1 0.13790700 0.75000000 0.59893500 1.0
Fe Fe8 1 0.51793300 0.00831100 0.80335400 1.0
Fe Fe9 1 0.74822400 0.75000000 0.70091800 1.0
Fe Fe10 1 0.51793300 0.49168900 0.80335400 1.0
Fe Fe11 1 0.86209300 0.25000000 0.40106500 1.0
Fe Fe12 1 0.31715500 0.25000000 0.68638400 1.0
Fe Fe13 1 0.01793300 0.00831100 0.69664600 1.0
Fe Fe14 1 0.98206700 0.50831100 0.30335400 1.0
Fe Fe15 1 0.68284500 0.75000000 0.31361600 1.0
Fe Fe16 1 0.81900000 0.91309600 0.50862100 1.0
Fe Fe17 1 0.98206700 0.99168900 0.30335400 1.0
Fe Fe18 1 0.81900000 0.58690400 0.50862100 1.0
Fe Fe19 1 0.31900000 0.58690400 0.99137900 1.0
Fe Fe20 1 0.68100000 0.08690400 0.00862100 1.0
Fe Fe21 1 0.24822400 0.75000000 0.79908200 1.0
Fe Fe22 1 0.63790700 0.75000000 0.90106500 1.0
Fe Fe23 1 0.75177600 0.25000000 0.20091800 1.0
Fe Fe24 1 0.48206700 0.99168900 0.19664600 1.0
Fe Fe25 1 0.31900000 0.91309600 0.99137900 1.0
Fe Fe26 1 0.18100000 0.41309600 0.49137900 1.0
Fe Fe27 1 0.36209300 0.25000000 0.09893500 1.0
Se Se28 1 0.61997500 0.75000000 0.09930100 1.0
Se Se29 1 0.11997500 0.75000000 0.40069900 1.0
Se Se30 1 0.95248500 0.53823400 0.87823200 1.0
Se Se31 1 0.54751500 0.46176600 0.37823200 1.0
Se Se32 1 0.04751500 0.46176600 0.12176800 1.0
Se Se33 1 0.88002500 0.25000000 0.59930100 1.0
Se Se34 1 0.45248500 0.53823400 0.62176800 1.0
Se Se35 1 0.54751500 0.03823400 0.37823200 1.0
Se Se36 1 0.95248500 0.96176600 0.87823200 1.0
Se Se37 1 0.04751500 0.03823400 0.12176800 1.0
Se Se38 1 0.38002500 0.25000000 0.90069900 1.0
Se Se39 1 0.45248500 0.96176600 0.62176800 1.0
