FeRe
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-973534 · Space group: P-6m2 (#187)
Basic Information
Formula
FeRe
MP-ID
mp-973534
Elements
2
Sites
2
Density
15.5076
g/cm³
Volume
25.92
ų
Cell a
2.6887
Å
Cell b
2.6887
Å
Cell c
4.1399
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.46 | 4.1399 | 52.5 | (0,0,0,1) |
| 38.67 | 2.3285 | 41.3 | (1,0,-1,0) |
| 38.67 | 2.3285 | 20.7 | (1,-1,0,0) |
| 43.73 | 2.0700 | 32.5 | (0,0,0,2) |
| 44.65 | 2.0295 | 100.0 | (1,0,-1,1) |
| 44.65 | 2.0295 | 50.0 | (1,-1,0,1) |
| 59.78 | 1.5471 | 23.7 | (1,0,-1,2) |
| 59.78 | 1.5471 | 11.9 | (1,-1,0,2) |
| 67.92 | 1.3800 | 2.6 | (0,0,0,3) |
| 69.98 | 1.3444 | 7.9 | (1,1,-2,0) |
| 69.98 | 1.3444 | 15.8 | (2,-1,-1,0) |
| 74.16 | 1.2786 | 4.0 | (1,1,-2,1) |
| 74.16 | 1.2786 | 8.1 | (2,-1,-1,1) |
| 80.99 | 1.1872 | 26.2 | (1,0,-1,3) |
| 82.93 | 1.1643 | 4.8 | (2,0,-2,0) |
| 82.93 | 1.1643 | 2.4 | (2,-2,0,0) |
| 86.28 | 1.1275 | 9.1 | (1,1,-2,2) |
| 86.28 | 1.1275 | 18.3 | (2,-1,-1,2) |
| 86.92 | 1.1208 | 14.9 | (2,0,-2,1) |
| 86.92 | 1.1208 | 7.5 | (2,-2,0,1) |
Energy Properties
Formation Energy/atom
0.09731
eV/atom
Energy/atom
-10.36176
eV/atom
Energy above Hull
0.1049
eV/atom
Uncorrected Energy
-10.3618
eV/atom
Volume/atom
12.96
ų
c/a Ratio
1.5398
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0081
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000310
μB/ų
Elastic Properties
KVRH
319.664
GPa
GVRH
156.612
GPa
Young's Modulus E
403.879
GPa
Poisson Ratio ν
0.289
Pugh Ratio K/G
2.041
Vickers Hardness Est.
13.690
GPa
Ductility
Brittle
Anisotropy
0.180
Lame λ
215.256
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.764
Family
Fe-rich Alloy
Matrix Element
Fe · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1800
Homogeneous Poisson ν
0.2890
Debye Temperature
449.2
K
Sound Velocity
3,544.9
m/s
Homogeneity
0.2890
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-973534
Reference Citation
The crystal structure and related material properties of FeRe were obtained from the Materials Project database (MP-ID: mp-973534, 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_FeRe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.68871346
_cell_length_b 2.68871346
_cell_length_c 4.13992900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998663
_symmetry_Int_Tables_number 1
_chemical_formula_structural FeRe
_chemical_formula_sum 'Fe1 Re1'
_cell_volume 25.91866478
_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
Fe Fe0 1 0.66666700 0.33333300 0.50000000 1.0
Re Re1 1 0.33333300 0.66666700 0.00000000 1.0
