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Be5Fe

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025010 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula
Be5Fe
MP-ID
mp-1025010
Elements
2
Sites
6
Density
3.3674
g/cm³
Volume
49.76
ų
Cell a
4.1285
Å
Cell b
4.1285
Å
Cell c
4.1285
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 23)
2θd (Å)Ihkl
26.44 3.3709 100.0 (1,0,0)
26.44 3.3709 33.3 (1,1,1)
30.62 2.9193 75.1 (1,1,0)
43.86 2.0643 40.7 (1,0,-1)
43.86 2.0642 40.7 (2,1,1)
51.94 1.7604 26.7 (1,1,-1)
51.94 1.7604 53.4 (2,1,0)
51.94 1.7604 26.7 (2,2,1)
54.44 1.6855 16.3 (2,0,0)
54.44 1.6854 5.4 (2,2,2)
63.76 1.4597 4.7 (2,2,0)
70.27 1.3395 10.4 (2,0,-1)
70.28 1.3395 5.2 (3,1,1)
70.28 1.3395 5.2 (3,2,2)
72.38 1.3056 10.6 (2,1,-1)
72.38 1.3055 10.6 (3,2,1)
80.61 1.1918 5.9 (2,-1,-1)
80.61 1.1918 11.9 (3,1,0)
80.61 1.1918 5.9 (3,3,2)
86.64 1.1237 11.4 (3,0,0)
86.64 1.1236 11.3 (3,2,0)
86.64 1.1236 5.6 (3,3,1)
86.64 1.1236 1.9 (3,3,3)
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Energy Properties

Formation Energy/atom
-0.09008
eV/atom
Energy/atom
-4.61792
eV/atom
Energy above Hull
0.0493
eV/atom
Uncorrected Energy
-6.0451
eV/atom
Volume/atom
8.29
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
1.7829
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.035830
μB/ų

Elastic Properties

KVRH
146.818
GPa
GVRH
119.851
GPa
Young's Modulus E
282.643
GPa
Poisson Ratio ν
0.179
Pugh Ratio K/G
1.225
Vickers Hardness Est.
22.937
GPa
Ductility
Ductile
Anisotropy
0.103
Lame λ
66.917
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.600
Family
Binary Alloy
Matrix Element
Be · 0.833

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1030
Homogeneous Poisson ν
0.1790
Debye Temperature
966.4
K
Sound Velocity
6,571.7
m/s
Homogeneity
0.1790

Related Tasks

Related computation task IDs (5)
aaadmmon aaadspob aaaeldmk aaaeuiuq aaafsbkq

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025010
Reference Citation

The crystal structure and related material properties of Be5Fe were obtained from the Materials Project database (MP-ID: mp-1025010, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Be5Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12848305
_cell_length_b   4.12848305
_cell_length_c   4.12848305
_cell_angle_alpha   60.00122697
_cell_angle_beta   60.00122697
_cell_angle_gamma   60.00122697
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Be5Fe
_chemical_formula_sum   'Be5 Fe1'
_cell_volume   49.75865135
_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  0.62575505  0.62575505  0.62575605  1.0
  Be  Be1  1  0.62576373  0.62576373  0.12271862  1.0
  Be  Be2  1  0.62576373  0.12271962  0.62576373  1.0
  Be  Be3  1  0.12272062  0.62576373  0.62576373  1.0
  Be  Be4  1  0.24999918  0.24999918  0.24999918  1.0
  Fe  Fe5  1  -0.00000033  -0.00000033  -0.00000033  1.0
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