Basic Information
Formula
Co2B4Mo
MP-ID
mp-10055
Elements
3
Sites
7
Density
7.5171
g/cm³
Volume
56.78
ų
Cell a
3.0146
Å
Cell b
3.0428
Å
Cell c
6.5504
Å
α Angle
103.43
°
β Angle
103.30
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 14.31 | 6.1904 | 3.8 | (0,0,1) |
| 28.85 | 3.0952 | 13.5 | (0,0,2) |
| 30.25 | 2.9549 | 33.1 | (0,1,0) |
| 30.25 | 2.9549 | 33.1 | (0,1,-1) |
| 30.52 | 2.9290 | 8.2 | (1,0,-1) |
| 36.93 | 2.4343 | 100.0 | (1,0,-2) |
| 43.88 | 2.0635 | 28.2 | (0,0,3) |
| 44.78 | 2.0239 | 56.8 | (1,1,0) |
| 44.78 | 2.0239 | 56.8 | (1,-1,1) |
| 47.33 | 1.9206 | 29.4 | (0,1,2) |
| 47.33 | 1.9206 | 29.4 | (0,1,-3) |
| 51.92 | 1.7611 | 11.4 | (1,1,1) |
| 51.92 | 1.7611 | 5.7 | (1,-1,-2) |
| 51.92 | 1.7611 | 5.7 | (1,-1,2) |
| 60.55 | 1.5291 | 1.1 | (0,1,3) |
| 60.55 | 1.5291 | 1.1 | (0,1,-4) |
| 60.71 | 1.5255 | 14.7 | (1,0,-4) |
| 60.89 | 1.5214 | 17.2 | (0,2,-1) |
| 61.52 | 1.5073 | 16.6 | (2,0,-1) |
| 68.75 | 1.3654 | 1.2 | (0,2,1) |
| 68.75 | 1.3654 | 1.2 | (0,2,-3) |
| 69.35 | 1.3551 | 1.2 | (2,0,-3) |
| 69.35 | 1.3551 | 1.2 | (2,0,1) |
| 70.08 | 1.3427 | 2.9 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-0.34987
eV/atom
Energy/atom
-12.05357
eV/atom
Energy above Hull
0.0124
eV/atom
Uncorrected Energy
-12.0536
eV/atom
Volume/atom
8.11
ų
c/a Ratio
2.1729
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
312.139
GPa
GVRH
184.439
GPa
Young's Modulus E
462.268
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.692
Vickers Hardness Est.
19.867
GPa
Ductility
Ductile
Anisotropy
0.025
Lame λ
189.180
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.571
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0250
Homogeneous Poisson ν
0.2530
Debye Temperature
814.9
K
Sound Velocity
5,501.2
m/s
Homogeneity
0.2530
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10055
Reference Citation
The crystal structure and related material properties of Co2B4Mo were obtained from the Materials Project database (MP-ID: mp-10055, 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_Co2B4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.01454897
_cell_length_b 3.04282201
_cell_length_c 6.55034990
_cell_angle_alpha 103.43039516
_cell_angle_beta 103.30331742
_cell_angle_gamma 89.99998107
_symmetry_Int_Tables_number 1
_chemical_formula_structural Co2B4Mo
_chemical_formula_sum 'Co2 B4 Mo1'
_cell_volume 56.78250890
_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
Co Co0 1 0.81443874 0.81443874 0.62887548 1.0
Co Co1 1 0.18556126 0.18556126 0.37112452 1.0
B B2 1 0.92514447 0.42514447 0.85028794 1.0
B B3 1 0.07485553 0.57485553 0.14971206 1.0
B B4 1 0.34773265 0.34773265 0.69546431 1.0
B B5 1 0.65226735 0.65226735 0.30453569 1.0
Mo Mo6 1 0.50000000 0.00000000 0.00000000 1.0
