Ba3WN4
Alexandria ALEXAlex-ID: agm005228664 · Space group: Pbca (#61)
Basic Information
Formula
Ba3WN4
Alex-ID
agm005228664
Elements
3
Sites
64
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,440.17
ų
Cell a
10.5601
Å
Cell b
10.9779
Å
Cell c
12.4230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ba3WN4
Ba
24.00 · 37.5%
W
8.00 · 12.5%
N
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.0952
eV/atom
Corrected total energy
-474.3450
eV
Raw total energy
-474.3450
eV
Electronic Structure
Indirect band gap
1.9997
eV
Direct band gap
1.9997
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4_21_spg61
Decomposition
Ba3WN4
Computed at
2023-01-01 22:41:51.409680
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: agm005228664).
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 agm005228664
data_agm005228664
_cell_length_a 10.56006
_cell_length_b 10.97791
_cell_length_c 12.42303
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1440.16972
_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 0.88011 0.96873 0.13911 1.00000
Ba2 Ba 0.38011 0.03127 0.36089 1.00000
Ba3 Ba 0.61989 0.46873 0.86089 1.00000
Ba4 Ba 0.11989 0.53127 0.63911 1.00000
Ba5 Ba 0.11989 0.03127 0.86089 1.00000
Ba6 Ba 0.61989 0.96873 0.63911 1.00000
Ba7 Ba 0.38011 0.53127 0.13911 1.00000
Ba8 Ba 0.88011 0.46873 0.36089 1.00000
Ba9 Ba 0.70704 0.27783 0.12178 1.00000
Ba10 Ba 0.20704 0.72217 0.37822 1.00000
Ba11 Ba 0.79296 0.77783 0.87822 1.00000
Ba12 Ba 0.29296 0.22217 0.62178 1.00000
Ba13 Ba 0.29296 0.72217 0.87822 1.00000
Ba14 Ba 0.79296 0.27783 0.62178 1.00000
Ba15 Ba 0.20704 0.22217 0.12178 1.00000
Ba16 Ba 0.70704 0.77783 0.37822 1.00000
Ba17 Ba 0.53352 0.87522 0.10645 1.00000
Ba18 Ba 0.03352 0.62478 0.10645 1.00000
Ba19 Ba 0.96648 0.87522 0.60645 1.00000
Ba20 Ba 0.46648 0.12478 0.89355 1.00000
Ba21 Ba 0.46648 0.62478 0.60645 1.00000
Ba22 Ba 0.96648 0.37522 0.89355 1.00000
Ba23 Ba 0.03352 0.12478 0.39355 1.00000
Ba24 Ba 0.53352 0.37522 0.39355 1.00000
W1 W 0.70228 0.59489 0.11491 1.00000
W2 W 0.20228 0.40511 0.38509 1.00000
W3 W 0.79772 0.09489 0.88509 1.00000
W4 W 0.29772 0.90511 0.61491 1.00000
W5 W 0.29772 0.40511 0.88509 1.00000
W6 W 0.79772 0.59489 0.61491 1.00000
W7 W 0.20228 0.90511 0.11491 1.00000
W8 W 0.70228 0.09489 0.38509 1.00000
N1 N 0.79363 0.22555 0.32098 1.00000
N2 N 0.29363 0.77445 0.17902 1.00000
N3 N 0.70637 0.72555 0.67902 1.00000
N4 N 0.20637 0.27445 0.82098 1.00000
N5 N 0.20637 0.77445 0.67902 1.00000
N6 N 0.70637 0.22555 0.82098 1.00000
N7 N 0.29363 0.27445 0.32098 1.00000
N8 N 0.79363 0.72555 0.17902 1.00000
N9 N 0.81393 0.49286 0.03715 1.00000
N10 N 0.31393 0.50714 0.46285 1.00000
N11 N 0.68607 0.99286 0.96285 1.00000
N12 N 0.18607 0.00714 0.53715 1.00000
N13 N 0.18607 0.50714 0.96285 1.00000
N14 N 0.68607 0.49286 0.53715 1.00000
N15 N 0.31393 0.00714 0.03715 1.00000
N16 N 0.62354 0.99413 0.28226 1.00000
N17 N 0.57673 0.15242 0.48181 1.00000
N18 N 0.07673 0.84758 0.01819 1.00000
N19 N 0.92327 0.65242 0.51819 1.00000
N20 N 0.42327 0.34758 0.98181 1.00000
N21 N 0.42327 0.84758 0.51819 1.00000
N22 N 0.92327 0.15242 0.98181 1.00000
N23 N 0.07673 0.34758 0.48181 1.00000
N24 N 0.57673 0.65242 0.01819 1.00000
N25 N 0.62354 0.49413 0.21774 1.00000
N26 N 0.12354 0.50587 0.28226 1.00000
N27 N 0.87646 0.99413 0.78226 1.00000
N28 N 0.37646 0.00587 0.71774 1.00000
N29 N 0.37646 0.50587 0.78226 1.00000
N30 N 0.87646 0.49413 0.71774 1.00000
N31 N 0.12354 0.00587 0.21774 1.00000
N32 N 0.81393 0.99286 0.46285 1.00000
