Basic Information
Formula
BMo
MP-ID
mp-999198
Elements
2
Sites
4
Density
8.5932
g/cm³
Volume
41.26
ų
Cell a
3.0834
Å
Cell b
3.1464
Å
Cell c
4.5342
Å
α Angle
110.30
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 20.89 | 4.2525 | 7.0 | (0,0,1) |
| 30.29 | 2.9510 | 54.6 | (0,1,0) |
| 35.98 | 2.4963 | 100.0 | (1,0,1) |
| 42.40 | 2.1319 | 99.0 | (1,1,0) |
| 42.52 | 2.1263 | 28.3 | (0,0,2) |
| 42.94 | 2.1062 | 32.1 | (0,1,1) |
| 42.94 | 2.1062 | 32.1 | (0,1,-2) |
| 52.26 | 1.7504 | 11.5 | (1,0,2) |
| 52.63 | 1.7392 | 16.9 | (1,1,1) |
| 58.69 | 1.5732 | 15.7 | (0,2,-1) |
| 60.01 | 1.5417 | 14.6 | (2,0,0) |
| 65.89 | 1.4175 | 3.8 | (0,0,3) |
| 68.69 | 1.3665 | 10.4 | (2,1,0) |
| 69.87 | 1.3462 | 27.6 | (1,1,2) |
| 70.79 | 1.3309 | 13.4 | (1,2,0) |
| 70.79 | 1.3309 | 13.4 | (1,2,-2) |
| 73.54 | 1.2879 | 8.9 | (1,0,3) |
| 75.12 | 1.2647 | 5.1 | (0,2,1) |
| 75.12 | 1.2647 | 5.1 | (0,2,-3) |
| 76.29 | 1.2481 | 9.8 | (2,0,2) |
| 76.59 | 1.2440 | 22.5 | (2,1,1) |
| 82.43 | 1.1701 | 3.1 | (1,2,1) |
| 82.43 | 1.1701 | 3.1 | (1,2,-3) |
| 85.71 | 1.1334 | 5.4 | (0,1,3) |
Energy Properties
Formation Energy/atom
-0.51335
eV/atom
Energy/atom
-17.22251
eV/atom
Energy above Hull
0.0106
eV/atom
Uncorrected Energy
-17.2225
eV/atom
Volume/atom
10.31
ų
c/a Ratio
1.4705
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
308.669
GPa
GVRH
192.421
GPa
Young's Modulus E
477.947
GPa
Poisson Ratio ν
0.242
Pugh Ratio K/G
1.604
Vickers Hardness Est.
21.957
GPa
Ductility
Ductile
Anisotropy
0.106
Lame λ
180.388
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1060
Homogeneous Poisson ν
0.2420
Debye Temperature
717.6
K
Sound Velocity
5,248.5
m/s
Homogeneity
0.2420
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999198
Reference Citation
The crystal structure and related material properties of BMo were obtained from the Materials Project database (MP-ID: mp-999198, 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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_BMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.08341123
_cell_length_b 3.14641324
_cell_length_c 4.53421550
_cell_angle_alpha 110.30168566
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BMo
_chemical_formula_sum 'B2 Mo2'
_cell_volume 41.25684876
_cell_formula_units_Z 2
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
B B0 1 0.25000000 0.44028854 0.88057708 1.0
B B1 1 0.75000000 0.55971146 0.11942292 1.0
Mo Mo2 1 0.25000000 0.14452512 0.28905024 1.0
Mo Mo3 1 0.75000000 0.85547488 0.71094976 1.0
