B4C
传统材料 TRAMP-ID: mp-936302 · Space group: P1 (#1)
Basic Information
Formula
B4C
MP-ID
mp-936302
Elements
2
Sites
70
Density
2.4285
g/cm³
Volume
528.94
ų
Cell a
5.1164
Å
Cell b
5.1164
Å
Cell c
22.3645
Å
α Angle
94.81
°
β Angle
92.88
°
γ Angle
114.40
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 3.98 | 22.1877 | 3.0 | (0,0,1) |
| 7.97 | 11.0939 | 1.2 | (0,0,2) |
| 15.98 | 5.5469 | 1.0 | (0,0,4) |
| 19.18 | 4.6284 | 34.1 | (0,1,0) |
| 20.01 | 4.4375 | 25.9 | (0,0,5) |
| 20.04 | 4.4300 | 15.2 | (1,0,-2) |
| 22.32 | 3.9823 | 100.0 | (1,-1,-2) |
| 23.57 | 3.7740 | 17.9 | (1,0,3) |
| 23.72 | 3.7503 | 10.8 | (1,-1,3) |
| 26.17 | 3.4050 | 1.9 | (0,1,-5) |
| 29.45 | 3.0334 | 4.5 | (0,1,5) |
| 32.56 | 2.7501 | 98.0 | (1,1,-2) |
| 35.52 | 2.5272 | 61.9 | (1,-1,-7) |
| 35.67 | 2.5169 | 59.9 | (2,-1,1) |
| 36.90 | 2.4360 | 52.8 | (1,-2,-2) |
| 38.26 | 2.3524 | 54.0 | (1,-1,8) |
| 38.92 | 2.3142 | 2.0 | (0,2,0) |
| 40.66 | 2.2188 | 1.9 | (0,0,10) |
| 40.68 | 2.2177 | 1.1 | (1,1,-7) |
| 40.74 | 2.2150 | 2.1 | (2,0,-4) |
| 48.55 | 1.8752 | 1.0 | (2,-2,6) |
| 49.48 | 1.8420 | 20.3 | (1,1,8) |
| 50.56 | 1.8053 | 2.6 | (1,2,-2) |
| 51.51 | 1.7743 | 17.8 | (2,0,-9) |
Energy Properties
Formation Energy/atom
1.24293
eV/atom
Energy/atom
-6.62360
eV/atom
Energy above Hull
1.3735
eV/atom
Uncorrected Energy
-5.9161
eV/atom
Volume/atom
7.56
ų
c/a Ratio
4.3711
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
1.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.524
Family
Binary Alloy
Matrix Element
B · 0.800
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-936302
Reference Citation
The crystal structure and related material properties of B4C were obtained from the Materials Project database (MP-ID: mp-936302, 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 5.11642600
_cell_length_b 5.11644032
_cell_length_c 22.36454111
_cell_angle_alpha 94.81435722
_cell_angle_beta 92.88310096
_cell_angle_gamma 114.40326898
_symmetry_Int_Tables_number 1
_chemical_formula_structural B4C
_chemical_formula_sum 'B56 C14'
_cell_volume 528.93644545
_cell_formula_units_Z 14
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 0.99056100 0.67103600 0.00153100 1.0
B B1 1 0.19274800 0.00176800 0.93433700 1.0
B B2 1 0.32352500 0.00398900 0.00138100 1.0
B B3 1 0.60451200 0.66439500 0.80000500 1.0
B B4 1 0.80328000 0.99337000 0.73404300 1.0
B B5 1 0.60903100 0.79971700 0.86460900 1.0
B B6 1 0.30769800 0.32520200 0.96207500 1.0
B B7 1 0.94865800 0.99483200 0.80013100 1.0
B B8 1 0.78794600 0.80477800 0.96207600 1.0
B B9 1 0.40514900 0.99937600 0.53202600 1.0
B B10 1 0.92402200 0.31522400 0.75976500 1.0
B B11 1 0.20765300 0.79970900 0.66316400 1.0
B B12 1 0.80151500 0.19906700 0.84014900 1.0
B B13 1 0.53269400 0.99968100 0.59881700 1.0
B B14 1 0.40149500 0.79847400 0.75956000 1.0
B B15 1 0.98265800 0.20514600 0.93757600 1.0
B B16 1 0.27896900 0.68248300 0.84023000 1.0
B B17 1 0.81635900 0.66135700 0.39724900 1.0
B B18 1 0.81765800 0.79653800 0.46212100 1.0
B B19 1 0.51994900 0.32257500 0.55957800 1.0
B B20 1 0.39474100 0.20394400 0.63998200 1.0
B B21 1 0.14652500 0.99156000 0.39707000 1.0
B B22 1 0.00330000 0.80013200 0.55950500 1.0
B B23 1 0.87727400 0.68072700 0.64020000 1.0
B B24 1 0.58939500 0.19771400 0.73660400 1.0
B B25 1 0.39557100 0.00175300 0.86777500 1.0
B B26 1 0.59626500 0.32962300 0.80101300 1.0
B B27 1 0.40461400 0.66852400 0.19892400 1.0
B B28 1 0.13425500 0.31239000 0.35726000 1.0
B B29 1 0.41062300 0.79938100 0.26320200 1.0
B B30 1 0.01095800 0.19453200 0.43760800 1.0
B B31 1 0.86452500 0.00505700 0.59985000 1.0
B B32 1 0.73435300 0.99824500 0.19892500 1.0
B B33 1 0.61533800 0.79330300 0.35723600 1.0
B B34 1 0.49148300 0.67564100 0.43759900 1.0
B B35 1 0.19341900 0.20379700 0.53518400 1.0
B B36 1 0.99560000 0.00593300 0.66576900 1.0
B B37 1 0.19523000 0.34946500 0.59972800 1.0
B B38 1 0.71989400 0.31842400 0.16012200 1.0
B B39 1 0.99749400 0.80402700 0.06594400 1.0
B B40 1 0.59664500 0.19848200 0.24040800 1.0
B B41 1 0.47775900 0.99618800 0.39794700 1.0
B B42 1 0.20082500 0.79935900 0.16012500 1.0
B B43 1 0.07994600 0.68177400 0.24040600 1.0
B B44 1 0.80324100 0.19393000 0.33408000 1.0
B B45 1 0.60430700 0.99740100 0.46527200 1.0
B B46 1 0.80878300 0.32727800 0.39809400 1.0
B B47 1 0.18608200 0.20448100 0.04258800 1.0
B B48 1 0.06472000 0.00274300 0.20080400 1.0
B B49 1 0.39144400 0.19838200 0.13658800 1.0
B B50 1 0.66684600 0.68542600 0.04261800 1.0
B B51 1 0.19334400 0.00045500 0.26859600 1.0
B B52 1 0.39446300 0.33249700 0.20080500 1.0
B B53 1 0.65292900 0.00700000 0.00258200 1.0
B B54 1 0.98438900 0.33836400 0.00275400 1.0
B B55 1 0.78189900 0.00500200 0.07084800 1.0
C C56 1 0.58512400 0.63071600 0.92770400 1.0
C C57 1 0.20070700 0.67895800 0.59906400 1.0
C C58 1 0.20450200 0.61974100 0.72367300 1.0
C C59 1 0.99941000 0.37498700 0.87537000 1.0
C C60 1 0.00468100 0.99341000 0.33382300 1.0
C C61 1 0.27613800 0.99816600 0.80078400 1.0
C C62 1 0.80273100 0.62518500 0.52427800 1.0
C C63 1 0.59103500 0.37600700 0.67608100 1.0
C C64 1 0.59223500 0.99991400 0.13578500 1.0
C C65 1 0.41809700 0.61624800 0.32167900 1.0
C C66 1 0.21358300 0.36911700 0.47211500 1.0
C C67 1 0.99819300 0.62621800 0.12506900 1.0
C C68 1 0.80360100 0.37363800 0.27414200 1.0
C C69 1 0.39540400 0.37603800 0.07599700 1.0
