Basic Information
Formula
BeGaCo2
MP-ID
mp-984721
Elements
3
Sites
4
Density
8.0562
g/cm³
Volume
40.52
ų
Cell a
3.8554
Å
Cell b
3.8554
Å
Cell c
3.8554
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.35 | 3.1480 | 45.2 | (1,0,0) |
| 28.35 | 3.1479 | 15.1 | (1,1,1) |
| 32.85 | 2.7262 | 13.9 | (1,1,0) |
| 47.14 | 1.9277 | 100.0 | (1,0,-1) |
| 47.15 | 1.9277 | 100.0 | (2,1,1) |
| 55.93 | 1.6440 | 6.7 | (1,1,-1) |
| 55.93 | 1.6440 | 13.3 | (2,1,0) |
| 55.93 | 1.6440 | 2.2 | (2,2,1) |
| 55.93 | 1.6440 | 4.4 | (2,1,2) |
| 58.65 | 1.5740 | 2.1 | (2,0,0) |
| 68.88 | 1.3631 | 19.9 | (2,2,0) |
| 68.88 | 1.3631 | 9.9 | (0,2,2) |
| 76.09 | 1.2509 | 5.1 | (2,0,-1) |
| 76.09 | 1.2509 | 1.7 | (3,1,1) |
| 76.10 | 1.2509 | 2.6 | (3,2,2) |
| 78.44 | 1.2192 | 1.5 | (2,1,-1) |
| 78.44 | 1.2192 | 1.0 | (3,1,2) |
| 87.68 | 1.1130 | 15.2 | (2,-1,-1) |
| 87.68 | 1.1130 | 10.1 | (3,1,0) |
| 87.68 | 1.1130 | 20.3 | (3,0,1) |
| 87.69 | 1.1130 | 5.1 | (3,3,2) |
| 87.69 | 1.1130 | 10.1 | (3,2,3) |
Energy Properties
Formation Energy/atom
-0.27336
eV/atom
Energy/atom
-5.53195
eV/atom
Energy above Hull
0.0080
eV/atom
Uncorrected Energy
-10.7570
eV/atom
Volume/atom
10.13
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
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
189.356
GPa
GVRH
99.193
GPa
Young's Modulus E
253.342
GPa
Poisson Ratio ν
0.277
Pugh Ratio K/G
1.909
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.240
Lame λ
123.227
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.7818
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.572%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1274
smaller = more stable mixing
VEC
5.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.923
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984721
Reference Citation
The crystal structure and related material properties of BeGaCo2 were obtained from the Materials Project database (MP-ID: mp-984721, 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_BeGaCo2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85540473
_cell_length_b 3.85540470
_cell_length_c 3.85540452
_cell_angle_alpha 60.00132407
_cell_angle_beta 60.00132389
_cell_angle_gamma 60.00132037
_symmetry_Int_Tables_number 1
_chemical_formula_structural BeGaCo2
_chemical_formula_sum 'Be1 Ga1 Co2'
_cell_volume 40.52359133
_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 0.25000039 0.25000038 0.25000038 1.0
Ga Ga1 1 0.75000000 0.75000001 0.75000001 1.0
Co Co2 1 0.49999967 0.49999966 0.49999966 1.0
Co Co3 1 -0.00000006 -0.00000005 -0.00000005 1.0
