Be3Fe
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-983590 · Space group: Pm-3m (#221)
Basic Information
Formula
Be3Fe
MP-ID
mp-983590
Elements
2
Sites
4
Density
4.0502
g/cm³
Volume
33.98
ų
Cell a
3.2390
Å
Cell b
3.2390
Å
Cell c
3.2390
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 27.54 | 3.2390 | 100.0 | (1,0,0) |
| 27.54 | 3.2390 | 100.0 | (0,1,0) |
| 27.54 | 3.2390 | 100.0 | (0,0,1) |
| 39.34 | 2.2903 | 37.9 | (1,-1,0) |
| 39.34 | 2.2903 | 37.9 | (1,1,0) |
| 39.34 | 2.2903 | 75.9 | (1,0,1) |
| 39.34 | 2.2903 | 37.9 | (0,1,-1) |
| 39.34 | 2.2903 | 37.9 | (0,1,1) |
| 48.69 | 1.8700 | 40.9 | (1,-1,1) |
| 48.69 | 1.8700 | 81.7 | (1,1,-1) |
| 48.69 | 1.8700 | 40.9 | (1,1,1) |
| 56.85 | 1.6195 | 24.8 | (2,0,0) |
| 56.85 | 1.6195 | 24.8 | (0,2,0) |
| 56.85 | 1.6195 | 24.8 | (0,0,2) |
| 64.31 | 1.4485 | 7.8 | (2,-1,0) |
| 64.31 | 1.4485 | 7.8 | (2,1,0) |
| 64.31 | 1.4485 | 23.4 | (2,0,1) |
| 64.31 | 1.4485 | 15.6 | (1,2,0) |
| 64.31 | 1.4485 | 7.8 | (0,2,1) |
| 64.31 | 1.4485 | 7.8 | (0,1,-2) |
| 64.31 | 1.4485 | 15.6 | (1,0,2) |
| 64.31 | 1.4485 | 7.8 | (0,1,2) |
| 71.32 | 1.3223 | 5.5 | (2,-1,1) |
| 71.32 | 1.3223 | 5.5 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-0.20899
eV/atom
Energy/atom
-5.13105
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.0173
eV/atom
Volume/atom
8.50
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
1.7312
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.050950
μB/ų
Elastic Properties
KVRH
151.520
GPa
GVRH
99.945
GPa
Young's Modulus E
245.792
GPa
Poisson Ratio ν
0.230
Pugh Ratio K/G
1.516
Vickers Hardness Est.
15.174
GPa
Ductility
Ductile
Anisotropy
1.731
Lame λ
84.890
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.641
Family
Binary Alloy
Matrix Element
Be · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.7310
Homogeneous Poisson ν
0.2300
Debye Temperature
802.6
K
Sound Velocity
5,502.0
m/s
Homogeneity
0.2300
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-983590
Reference Citation
The crystal structure and related material properties of Be3Fe were obtained from the Materials Project database (MP-ID: mp-983590, 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_Be3Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.23900485
_cell_length_b 3.23900179
_cell_length_c 3.23899668
_cell_angle_alpha 90.00003609
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00003609
_symmetry_Int_Tables_number 1
_chemical_formula_structural Be3Fe
_chemical_formula_sum 'Be3 Fe1'
_cell_volume 33.98077575
_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
Be Be0 1 -0.00000000 0.50000000 0.49999900 1.0
Be Be1 1 0.50000000 0.99999900 0.49999800 1.0
Be Be2 1 0.49999800 0.49999900 0.00000000 1.0
Fe Fe3 1 0.00000000 0.99999900 -0.00000000 1.0
