BaCoN
Alexandria ALEXAlex-ID: agm005228671 · Space group: Pnma (#62)
Basic Information
Formula
BaCoN
Alex-ID
agm005228671
Elements
3
Sites
60
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,247.83
ų
Cell a
5.4718
Å
Cell b
9.7051
Å
Cell c
23.4976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BaCoN
Ba
20.00 · 33.3%
Co
20.00 · 33.3%
N
20.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5239
eV/atom
Corrected total energy
-371.4152
eV
Raw total energy
-371.4152
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
42.4923
Total magnetisation
5.9357
μB
Additional Information
Prototype ID
ABC_306_spg62
Decomposition
BaCoN
Computed at
2023-03-29 22:12:13.628547
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: agm005228671).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005228671
data_agm005228671
_cell_length_a 5.47181
_cell_length_b 9.70512
_cell_length_c 23.49759
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1247.82933
_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
Ba1 Ba 0.00428 0.99268 0.25000 1.00000
Ba2 Ba 0.50883 0.15748 0.45195 1.00000
Ba3 Ba 0.95862 0.67663 0.84845 1.00000
Ba4 Ba 0.54138 0.17663 0.84845 1.00000
Ba5 Ba 0.49117 0.84252 0.54805 1.00000
Ba6 Ba 0.99117 0.65748 0.04805 1.00000
Ba7 Ba 0.04138 0.32337 0.34845 1.00000
Ba8 Ba 0.45862 0.82337 0.15155 1.00000
Ba9 Ba 0.95862 0.67663 0.65155 1.00000
Ba10 Ba 0.00883 0.34252 0.95195 1.00000
Ba11 Ba 0.45862 0.82337 0.34845 1.00000
Ba12 Ba 0.00883 0.34252 0.54805 1.00000
Ba13 Ba 0.04138 0.32337 0.15155 1.00000
Ba14 Ba 0.99117 0.65748 0.45195 1.00000
Ba15 Ba 0.49117 0.84252 0.95195 1.00000
Ba16 Ba 0.49572 0.49268 0.25000 1.00000
Ba17 Ba 0.54138 0.17663 0.65155 1.00000
Ba18 Ba 0.50428 0.50732 0.75000 1.00000
Ba19 Ba 0.99572 0.00732 0.75000 1.00000
Ba20 Ba 0.50883 0.15748 0.04805 1.00000
Co1 Co 0.45521 0.85536 0.80082 1.00000
Co2 Co 0.54479 0.14464 0.30082 1.00000
Co3 Co 0.04479 0.35536 0.80082 1.00000
Co4 Co 0.04198 0.99650 0.89758 1.00000
Co5 Co 0.95802 0.00350 0.39758 1.00000
Co6 Co 0.45802 0.49650 0.89758 1.00000
Co7 Co 0.95521 0.64464 0.19918 1.00000
Co8 Co 0.45802 0.49650 0.60242 1.00000
Co9 Co 0.54198 0.50350 0.39758 1.00000
Co10 Co 0.04198 0.99650 0.60242 1.00000
Co11 Co 0.04479 0.35536 0.69918 1.00000
Co12 Co 0.00000 0.00000 0.50000 1.00000
Co13 Co 0.54479 0.14464 0.19918 1.00000
Co14 Co 0.95521 0.64464 0.30082 1.00000
Co15 Co 0.45521 0.85536 0.69918 1.00000
Co16 Co 0.00000 0.00000 0.00000 1.00000
Co17 Co 0.54198 0.50350 0.10242 1.00000
Co18 Co 0.95802 0.00350 0.10242 1.00000
Co19 Co 0.50000 0.50000 0.50000 1.00000
Co20 Co 0.50000 0.50000 0.00000 1.00000
N1 N 0.25350 0.92523 0.85050 1.00000
N2 N 0.75350 0.57477 0.35050 1.00000
N3 N 0.68348 0.57200 0.55719 1.00000
N4 N 0.24650 0.42523 0.85050 1.00000
N5 N 0.33312 0.21897 0.25000 1.00000
N6 N 0.81652 0.07200 0.55719 1.00000
N7 N 0.16688 0.71897 0.25000 1.00000
N8 N 0.66688 0.78103 0.75000 1.00000
N9 N 0.68348 0.57200 0.94281 1.00000
N10 N 0.74650 0.07477 0.14950 1.00000
N11 N 0.75350 0.57477 0.14950 1.00000
N12 N 0.31652 0.42800 0.44281 1.00000
N13 N 0.18348 0.92800 0.44281 1.00000
N14 N 0.81652 0.07200 0.94281 1.00000
N15 N 0.74650 0.07477 0.35050 1.00000
N16 N 0.83312 0.28103 0.75000 1.00000
N17 N 0.24650 0.42523 0.64950 1.00000
N18 N 0.18348 0.92800 0.05719 1.00000
N19 N 0.25350 0.92523 0.64950 1.00000
N20 N 0.31652 0.42800 0.05719 1.00000
