B4Mo
传统材料 TRAMP-ID: mp-1106346 · Space group: P6_3/mmc (#194)
Basic Information
Formula
B4Mo
MP-ID
mp-1106346
Elements
2
Sites
20
Density
5.7633
g/cm³
Volume
160.41
ų
Cell a
5.3215
Å
Cell b
5.3215
Å
Cell c
6.5409
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 19.26 | 4.6085 | 13.7 | (1,0,-1,0) |
| 23.62 | 3.7673 | 62.1 | (1,0,-1,1) |
| 27.27 | 3.2704 | 26.4 | (0,0,0,2) |
| 33.60 | 2.6671 | 11.4 | (1,0,-1,2) |
| 33.68 | 2.6607 | 80.0 | (2,-1,-1,0) |
| 39.09 | 2.3043 | 2.7 | (2,0,-2,0) |
| 41.55 | 2.1733 | 14.4 | (2,0,-2,1) |
| 43.87 | 2.0640 | 100.0 | (2,-1,-1,2) |
| 46.05 | 1.9709 | 16.3 | (1,0,-1,3) |
| 48.32 | 1.8837 | 2.5 | (2,0,-2,2) |
| 48.32 | 1.8837 | 1.2 | (2,-2,0,2) |
| 52.54 | 1.7419 | 1.5 | (3,-1,-2,0) |
| 54.52 | 1.6832 | 8.6 | (3,-1,-2,1) |
| 54.52 | 1.6832 | 4.3 | (3,-2,-1,1) |
| 56.26 | 1.6352 | 8.2 | (0,0,0,4) |
| 58.26 | 1.5837 | 7.8 | (2,0,-2,3) |
| 60.03 | 1.5411 | 2.5 | (1,0,-1,4) |
| 60.19 | 1.5374 | 1.3 | (2,1,-3,2) |
| 60.19 | 1.5374 | 2.6 | (3,-1,-2,2) |
| 60.24 | 1.5362 | 24.9 | (3,0,-3,0) |
| 67.20 | 1.3932 | 15.3 | (2,-1,-1,4) |
| 67.35 | 1.3904 | 9.2 | (3,0,-3,2) |
| 67.35 | 1.3904 | 4.6 | (3,-3,0,2) |
| 69.01 | 1.3609 | 3.1 | (2,1,-3,3) |
Energy Properties
Formation Energy/atom
0.26311
eV/atom
Energy/atom
-10.82837
eV/atom
Energy above Hull
0.5323
eV/atom
Uncorrected Energy
-7.2394
eV/atom
Volume/atom
8.02
ų
c/a Ratio
1.2292
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0227
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.800
Element Family
N/A
Solute Fraction
0.200
Interstitial Fraction
0.800
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.524
Family
Binary Alloy
Matrix Element
B · 0.800
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106346
Reference Citation
The crystal structure and related material properties of B4Mo were obtained from the Materials Project database (MP-ID: mp-1106346, 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_B4Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32145730
_cell_length_b 5.32145730
_cell_length_c 6.54085300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999124
_symmetry_Int_Tables_number 1
_chemical_formula_structural B4Mo
_chemical_formula_sum 'B16 Mo4'
_cell_volume 160.40807296
_cell_formula_units_Z 4
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 0.33644700 0.33644700 0.50000000 1.0
B B1 1 0.66355300 0.00000000 0.50000000 1.0
B B2 1 0.00000000 0.66355300 0.50000000 1.0
B B3 1 0.66355300 0.66355300 0.50000000 1.0
B B4 1 0.00000000 0.33644700 0.50000000 1.0
B B5 1 0.33644700 0.00000000 0.50000000 1.0
B B6 1 0.66355300 0.66355300 0.00000000 1.0
B B7 1 0.33644700 0.00000000 0.00000000 1.0
B B8 1 0.00000000 0.33644700 0.00000000 1.0
B B9 1 0.33644700 0.33644700 0.00000000 1.0
B B10 1 0.00000000 0.66355300 0.00000000 1.0
B B11 1 0.66355300 0.00000000 0.00000000 1.0
B B12 1 0.33333300 0.66666700 0.87945600 1.0
B B13 1 0.66666700 0.33333300 0.12054400 1.0
B B14 1 0.66666700 0.33333300 0.37945600 1.0
B B15 1 0.33333300 0.66666700 0.62054400 1.0
Mo Mo16 1 0.33333300 0.66666700 0.25000000 1.0
Mo Mo17 1 0.66666700 0.33333300 0.75000000 1.0
Mo Mo18 1 0.00000000 0.00000000 0.25000000 1.0
Mo Mo19 1 0.00000000 0.00000000 0.75000000 1.0
