B4C
Traditional Materials TRAMP-ID: mp-8035 · Space group: R-3m (#166)
Basic Information
Formula
B4C
MP-ID
mp-8035
Elements
2
Sites
15
Density
1.2398
g/cm³
Volume
222.03
ų
Cell a
6.7759
Å
Cell b
6.7759
Å
Cell c
6.7759
Å
α Angle
60.41
°
β Angle
60.41
°
γ Angle
60.41
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 15.94 | 5.5611 | 100.0 | (1,0,0) |
| 16.07 | 5.5152 | 15.8 | (1,1,1) |
| 18.46 | 4.8060 | 11.4 | (1,1,0) |
| 26.14 | 3.4090 | 14.3 | (1,0,-1) |
| 30.76 | 2.9064 | 1.2 | (1,1,-1) |
| 32.19 | 2.7805 | 7.9 | (2,0,0) |
| 32.47 | 2.7576 | 3.4 | (2,2,2) |
| 37.42 | 2.4030 | 1.8 | (2,2,0) |
| 40.80 | 2.2117 | 2.2 | (1,0,-2) |
| 40.80 | 2.2117 | 4.4 | (2,0,-1) |
| 42.15 | 2.1440 | 1.8 | (3,2,1) |
| 46.53 | 1.9519 | 2.5 | (3,3,2) |
| 49.15 | 1.8537 | 1.5 | (3,0,0) |
| 49.59 | 1.8384 | 1.8 | (3,3,3) |
| 56.73 | 1.6227 | 1.6 | (4,2,1) |
| 57.36 | 1.6065 | 3.5 | (3,0,-1) |
| 69.64 | 1.3501 | 1.4 | (3,0,-2) |
| 70.03 | 1.3435 | 1.2 | (5,2,2) |
| 75.82 | 1.2547 | 1.5 | (3,2,-2) |
| 75.90 | 1.2536 | 1.0 | (4,2,-1) |
Energy Properties
Formation Energy/atom
0.92205
eV/atom
Energy/atom
-6.94448
eV/atom
Energy above Hull
1.0526
eV/atom
Uncorrected Energy
-6.2370
eV/atom
Volume/atom
14.80
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.800
Element Family
N/A
Solute Fraction
0.200
Interstitial Fraction
1.000
Traditional Material Features
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-8035
Reference Citation
The crystal structure and related material properties of B4C were obtained from the Materials Project database (MP-ID: mp-8035, 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_B4C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.77585257
_cell_length_b 6.77585257
_cell_length_c 6.77585290
_cell_angle_alpha 60.41219326
_cell_angle_beta 60.41219326
_cell_angle_gamma 60.41219099
_symmetry_Int_Tables_number 1
_chemical_formula_structural B4C
_chemical_formula_sum 'B12 C3'
_cell_volume 222.02716066
_cell_formula_units_Z 3
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 0.87192400 0.50008100 0.50008100 1.0
B B1 1 0.50008100 0.50008100 0.87192400 1.0
B B2 1 0.50008100 0.87192400 0.50008100 1.0
B B3 1 0.49991900 0.12807600 0.49991900 1.0
B B4 1 0.12807600 0.49991900 0.49991900 1.0
B B5 1 0.49991900 0.49991900 0.12807600 1.0
B B6 1 0.10387700 0.34643700 0.34643700 1.0
B B7 1 0.34643700 0.34643700 0.10387700 1.0
B B8 1 0.34643700 0.10387700 0.34643700 1.0
B B9 1 0.65356300 0.89612300 0.65356300 1.0
B B10 1 0.89612300 0.65356300 0.65356300 1.0
B B11 1 0.65356300 0.65356300 0.89612300 1.0
C C12 1 0.41635300 0.41635300 0.41635300 1.0
C C13 1 0.58364700 0.58364700 0.58364700 1.0
C C14 1 0.50000000 0.50000000 0.50000000 1.0
