Fe7Se3
Traditional Materials TRAMP-ID: mp-1055905 · Space group: P2_1/m (#11)
Basic Information
Formula
Fe7Se3
MP-ID
mp-1055905
Elements
2
Sites
40
Density
7.3074
g/cm³
Volume
570.64
ų
Cell a
5.9630
Å
Cell b
7.8390
Å
Cell c
14.2380
Å
α Angle
89.97
°
β Angle
59.03
°
γ Angle
89.99
°
Space Group
P2_1/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 13.42 | 6.5978 | 2.5 | (0,1,1) |
| 13.43 | 6.5946 | 2.6 | (0,1,-1) |
| 14.51 | 6.1039 | 4.2 | (0,0,2) |
| 14.95 | 5.9261 | 1.8 | (1,0,1) |
| 15.88 | 5.5802 | 37.7 | (1,0,2) |
| 17.34 | 5.1128 | 15.1 | (1,0,0) |
| 19.52 | 4.5468 | 4.1 | (1,1,2) |
| 19.53 | 4.5453 | 4.1 | (1,-1,2) |
| 19.69 | 4.5096 | 10.2 | (1,0,3) |
| 21.84 | 4.0693 | 1.1 | (0,0,3) |
| 22.04 | 4.0338 | 15.1 | (1,0,-1) |
| 22.69 | 3.9195 | 13.7 | (0,2,0) |
| 22.74 | 3.9097 | 5.3 | (1,1,3) |
| 22.75 | 3.9081 | 5.3 | (1,-1,3) |
| 24.82 | 3.5872 | 6.7 | (1,-1,-1) |
| 24.83 | 3.5864 | 6.7 | (1,1,-1) |
| 25.13 | 3.5432 | 4.5 | (1,0,4) |
| 27.62 | 3.2294 | 1.4 | (1,1,4) |
| 27.63 | 3.2281 | 1.4 | (1,-1,4) |
| 27.81 | 3.2079 | 20.1 | (1,2,2) |
| 27.82 | 3.2069 | 20.5 | (1,-2,2) |
| 27.94 | 3.1931 | 5.5 | (1,0,-2) |
| 28.70 | 3.1108 | 32.3 | (1,-2,0) |
| 28.70 | 3.1104 | 32.2 | (1,2,0) |
Energy Properties
Formation Energy/atom
-0.04391
eV/atom
Energy/atom
-7.02170
eV/atom
Energy above Hull
0.2608
eV/atom
Uncorrected Energy
-6.8801
eV/atom
Volume/atom
14.27
ų
c/a Ratio
2.3877
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
69.9010
μB
Mag. Ordering
FM
Mag. Sites
28
Magnetization/Volume
0.122500
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
0.634
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-1055905
Reference Citation
The crystal structure and related material properties of Fe7Se3 were obtained from the Materials Project database (MP-ID: mp-1055905, 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 5.96302431
_cell_length_b 7.83898629
_cell_length_c 14.23802245
_cell_angle_alpha 89.96905778
_cell_angle_beta 59.02702615
_cell_angle_gamma 89.99017149
_symmetry_Int_Tables_number 1
_chemical_formula_structural Fe7Se3
_chemical_formula_sum 'Fe28 Se12'
_cell_volume 570.64328376
_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 0.72446800 0.49873800 0.19580400 1.0
Fe Fe1 1 0.16514000 0.40930500 0.01257700 1.0
Fe Fe2 1 0.44636300 0.24995600 0.31710300 1.0
Fe Fe3 1 0.18279500 0.08856900 0.49734600 1.0
Fe Fe4 1 0.80514300 0.50360400 0.68994000 1.0
Fe Fe5 1 0.53285800 0.24970200 0.82307400 1.0
Fe Fe6 1 0.46714200 0.75029800 0.17692600 1.0
Fe Fe7 1 0.05292100 0.75011300 0.58992900 1.0
Fe Fe8 1 0.27562700 0.99813800 0.80420900 1.0
Fe Fe9 1 0.55363700 0.75004400 0.68289700 1.0
Fe Fe10 1 0.27553200 0.50126200 0.80419600 1.0
Fe Fe11 1 0.94707900 0.24988700 0.41007100 1.0
Fe Fe12 1 0.07029200 0.25013500 0.69437600 1.0
Fe Fe13 1 0.80546500 0.99673000 0.68998200 1.0
Fe Fe14 1 0.19485700 0.49639600 0.31006000 1.0
Fe Fe15 1 0.92970800 0.74986500 0.30562400 1.0
Fe Fe16 1 0.81720500 0.91143100 0.50265400 1.0
Fe Fe17 1 0.19453500 0.00327000 0.31001800 1.0
Fe Fe18 1 0.81706200 0.58829300 0.50251500 1.0
Fe Fe19 1 0.83486000 0.59069500 0.98742300 1.0
Fe Fe20 1 0.16555100 0.08921700 0.01247500 1.0
Fe Fe21 1 0.01374100 0.74977700 0.78853200 1.0
Fe Fe22 1 0.25291900 0.74976000 0.90970100 1.0
Fe Fe23 1 0.98625900 0.25022300 0.21146800 1.0
Fe Fe24 1 0.72437300 0.00186200 0.19579100 1.0
Fe Fe25 1 0.83444900 0.91078300 0.98752500 1.0
Fe Fe26 1 0.18293800 0.41170700 0.49748500 1.0
Fe Fe27 1 0.74708100 0.25024000 0.09029900 1.0
Se Se28 1 0.98030200 0.75046200 0.11150200 1.0
Se Se29 1 0.24403700 0.75012200 0.39133500 1.0
Se Se30 1 0.59446500 0.54002500 0.88009100 1.0
Se Se31 1 0.69729400 0.46783200 0.37050300 1.0
Se Se32 1 0.40553500 0.45997500 0.11990900 1.0
Se Se33 1 0.75596300 0.24987800 0.60866500 1.0
Se Se34 1 0.30270600 0.53216800 0.62949700 1.0
Se Se35 1 0.69813500 0.03190600 0.37032400 1.0
Se Se36 1 0.59494100 0.95916500 0.87998800 1.0
Se Se37 1 0.40505900 0.04083500 0.12001200 1.0
Se Se38 1 0.01969800 0.24953800 0.88849800 1.0
Se Se39 1 0.30186500 0.96809400 0.62967600 1.0
