Navigation

HEAS Data Platform · Materials Science Database

BaSeN

Alexandria ALEX

Alex-ID: agm005609064 · Space group: P2_1/c (#14)

Basic Information

Formula
BaSeN
Alex-ID
agm005609064
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
453.24
ų
Cell a
4.6572
Å
Cell b
9.2937
Å
Cell c
10.6344
Å
α angle
100.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSeN
Ba
4.00 · 33.3%
Se
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-1.3911
eV/atom
Corrected total energy
-70.1566
eV
Raw total energy
-70.1566
eV

Electronic Structure

Indirect band gap
1.4594
eV
Direct band gap
1.4683
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9159_spg14

Decomposition

BaSeN4 BaSe

Computed at

2023-06-18 04:16:05.544808

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: agm005609064).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005609064
data_agm005609064
_cell_length_a     4.65721
_cell_length_b     9.29371
_cell_length_c     10.63443
_cell_angle_alpha  100.03602
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00003
_cell_volume       453.24457
_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 0.74965 0.40546 0.65357 1.00000
  Ba2 Ba 0.24965 0.09454 0.34643 1.00000
  Ba3 Ba 0.25035 0.59454 0.34643 1.00000
  Ba4 Ba 0.75035 0.90546 0.65357 1.00000
  Se1 Se 0.75009 0.34333 0.34111 1.00000
  Se2 Se 0.25009 0.15667 0.65889 1.00000
  Se3 Se 0.24991 0.65667 0.65889 1.00000
  Se4 Se 0.74991 0.84333 0.34111 1.00000
  N1 N 0.45005 0.01454 0.04814 1.00000
  N2 N 0.95005 0.48546 0.95186 1.00000
  N3 N 0.54995 0.98546 0.95186 1.00000
  N4 N 0.04995 0.51454 0.04814 1.00000
Get direct link