Ca3(BN2)2
Alexandria ALEXAlex-ID: agm005226261 · Space group: Cmce (#64)
Basic Information
Formula
Ca3(BN2)2
Alex-ID
agm005226261
Elements
3
Sites
54
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
794.96
ų
Cell a
6.3170
Å
Cell b
6.3170
Å
Cell c
21.0397
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.76
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca3(BN2)2
Ca
18.00 · 33.3%
B
12.00 · 22.2%
N
24.00 · 44.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.3482
eV/atom
Corrected total energy
-379.8265
eV
Raw total energy
-379.8265
eV
Electronic Structure
Indirect band gap
2.4953
eV
Direct band gap
2.8103
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C4_2737_spg64
Decomposition
Ca3(BN2)2
Computed at
2024-10-03 22:35:58
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005226261).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005226261
data_agm005226261
_cell_length_a 6.31703
_cell_length_b 6.31703
_cell_length_c 21.03967
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.76467
_cell_volume 794.95859
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca1 Ca 0.96838 0.96838 0.25416 1.00000
Ca2 Ca 0.03162 0.03162 0.74584 1.00000
Ca3 Ca 0.53162 0.53162 0.75416 1.00000
Ca4 Ca 0.46838 0.46838 0.24584 1.00000
Ca5 Ca 0.23194 0.72474 0.37758 1.00000
Ca6 Ca 0.27526 0.76806 0.62242 1.00000
Ca7 Ca 0.77526 0.26806 0.87758 1.00000
Ca8 Ca 0.73194 0.22474 0.12242 1.00000
Ca9 Ca 0.76806 0.27526 0.62242 1.00000
Ca10 Ca 0.72474 0.23194 0.37758 1.00000
Ca11 Ca 0.22474 0.73194 0.12242 1.00000
Ca12 Ca 0.26806 0.77526 0.87758 1.00000
Ca13 Ca 0.23808 0.23808 0.37914 1.00000
Ca14 Ca 0.76192 0.76192 0.62086 1.00000
Ca15 Ca 0.26192 0.26192 0.87914 1.00000
Ca16 Ca 0.73808 0.73808 0.12086 1.00000
Ca17 Ca 0.00000 0.00000 0.50000 1.00000
Ca18 Ca 0.50000 0.50000 0.00000 1.00000
B1 B 0.72933 0.72933 0.36988 1.00000
B2 B 0.27067 0.27067 0.63012 1.00000
B3 B 0.77067 0.77067 0.86988 1.00000
B4 B 0.22933 0.22933 0.13012 1.00000
B5 B 0.46535 0.96535 0.25000 1.00000
B6 B 0.03465 0.53465 0.75000 1.00000
B7 B 0.53465 0.03465 0.75000 1.00000
B8 B 0.96535 0.46535 0.25000 1.00000
B9 B 0.50000 0.00000 0.50000 1.00000
B10 B 0.00000 0.50000 0.50000 1.00000
B11 B 0.50000 0.00000 0.00000 1.00000
B12 B 0.00000 0.50000 0.00000 1.00000
N1 N 0.03068 0.38773 0.44850 1.00000
N2 N 0.61227 0.96932 0.55150 1.00000
N3 N 0.11227 0.46932 0.94850 1.00000
N4 N 0.53068 0.88773 0.05150 1.00000
N5 N 0.96932 0.61227 0.55150 1.00000
N6 N 0.38773 0.03068 0.44850 1.00000
N7 N 0.88773 0.53068 0.05150 1.00000
N8 N 0.46932 0.11227 0.94850 1.00000
N9 N 0.55702 0.87354 0.20453 1.00000
N10 N 0.12646 0.44298 0.79547 1.00000
N11 N 0.62646 0.94298 0.70453 1.00000
N12 N 0.05702 0.37354 0.29547 1.00000
N13 N 0.44298 0.12646 0.79547 1.00000
N14 N 0.87354 0.55702 0.20453 1.00000
N15 N 0.37354 0.05702 0.29547 1.00000
N16 N 0.94298 0.62646 0.70453 1.00000
N17 N 0.55111 0.55111 0.35702 1.00000
N18 N 0.44889 0.44889 0.64298 1.00000
N19 N 0.94889 0.94889 0.85702 1.00000
N20 N 0.05111 0.05111 0.14298 1.00000
N21 N 0.91067 0.91067 0.37860 1.00000
N22 N 0.08933 0.08933 0.62140 1.00000
N23 N 0.58933 0.58933 0.87860 1.00000
N24 N 0.41067 0.41067 0.12140 1.00000
