Basic Information
Formula
B2CN
MP-ID
mp-1008525
Elements
3
Sites
4
Density
3.1115
g/cm³
Volume
25.42
ų
Cell a
4.6406
Å
Cell b
4.6406
Å
Cell c
4.6406
Å
α Angle
32.34
°
β Angle
32.34
°
γ Angle
32.34
°
Space Group
R3m
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 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.21 | 4.3941 | 8.0 | (1,1,1) |
| 40.89 | 2.2069 | 1.5 | (1,0,0) |
| 41.08 | 2.1970 | 41.9 | (2,2,2) |
| 42.66 | 2.1196 | 50.0 | (1,1,0) |
| 42.66 | 2.1196 | 100.0 | (1,0,1) |
| 49.21 | 1.8517 | 2.3 | (1,1,2) |
| 49.21 | 1.8517 | 4.6 | (2,1,1) |
| 71.03 | 1.3270 | 12.5 | (3,3,2) |
| 71.03 | 1.3270 | 25.1 | (3,2,3) |
| 73.24 | 1.2924 | 23.9 | (1,0,-1) |
| 73.24 | 1.2924 | 12.0 | (1,-1,0) |
| 85.48 | 1.1359 | 5.3 | (3,3,4) |
| 85.48 | 1.1359 | 10.7 | (4,3,3) |
| 87.59 | 1.1140 | 11.6 | (3,2,1) |
| 87.59 | 1.1140 | 5.8 | (3,1,2) |
| 88.64 | 1.1034 | 4.0 | (0,0,2) |
| 88.64 | 1.1034 | 8.1 | (2,0,0) |
Energy Properties
Formation Energy/atom
-0.40417
eV/atom
Energy/atom
-8.84634
eV/atom
Energy above Hull
0.3431
eV/atom
Uncorrected Energy
-8.0597
eV/atom
Volume/atom
6.36
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
0.0036
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000140
μB/ų
Elastic Properties
KVRH
321.128
GPa
GVRH
208.410
GPa
Young's Modulus E
514.029
GPa
Poisson Ratio ν
0.233
Pugh Ratio K/G
1.541
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
2.056
Lame λ
182.188
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
1.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.309
Family
Interstitial Alloy
Matrix Element
B · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008525
Reference Citation
The crystal structure and related material properties of B2CN were obtained from the Materials Project database (MP-ID: mp-1008525, 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_B2CN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.64056592
_cell_length_b 4.64056592
_cell_length_c 4.64056613
_cell_angle_alpha 32.34111482
_cell_angle_beta 32.34111482
_cell_angle_gamma 32.34110234
_symmetry_Int_Tables_number 1
_chemical_formula_structural B2CN
_chemical_formula_sum 'B2 C1 N1'
_cell_volume 25.42389845
_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
B B0 1 0.22335800 0.22335800 0.22335800 1.0
B B1 1 0.73234900 0.73234900 0.73234900 1.0
C C2 1 0.34491500 0.34491500 0.34491500 1.0
N N3 1 0.84787700 0.84787700 0.84787700 1.0
