Navigation

HEAS Data Platform · Materials Science Database

KBaAsSe4

Alexandria ALEX

Alex-ID: agm065684271 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KBaAsSe4
Alex-ID
agm065684271
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
488.84
ų
Cell a
7.3792
Å
Cell b
7.1872
Å
Cell c
9.5894
Å
α angle
90.00
°
β angle
106.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaAsSe4
K
2.00 · 14.3%
Ba
2.00 · 14.3%
As
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-0.9502
eV/atom
Corrected total energy
-56.5761
eV
Raw total energy
-56.5761
eV

Electronic Structure

Indirect band gap
0.9488
eV
Direct band gap
0.9630
eV
DOS at Fermi level
-0.0392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_512_spg11

Decomposition

K2Se5 KBaAsSe3 Ba2As2Se5

Computed at

2025-01-26 04:37:06

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: agm065684271).

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 agm065684271
data_agm065684271
_cell_length_a     7.37919
_cell_length_b     7.18724
_cell_length_c     9.58937
_cell_angle_alpha  90.00000
_cell_angle_beta   106.01829
_cell_angle_gamma  90.00000
_cell_volume       488.83588
_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
  K1 K 0.74259 0.25000 0.55341 1.00000
  K2 K 0.25741 0.75000 0.44659 1.00000
  Ba1 Ba 0.73558 0.25000 0.05039 1.00000
  Ba2 Ba 0.26442 0.75000 0.94961 1.00000
  As1 As 0.29854 0.25000 0.20123 1.00000
  As2 As 0.70146 0.75000 0.79877 1.00000
  Se1 Se 0.49939 0.49103 0.75268 1.00000
  Se2 Se 0.50061 0.99103 0.24732 1.00000
  Se3 Se 0.50061 0.50897 0.24732 1.00000
  Se4 Se 0.49939 0.00897 0.75268 1.00000
  Se5 Se 0.09663 0.25000 0.35072 1.00000
  Se6 Se 0.90337 0.75000 0.64928 1.00000
  Se7 Se 0.14165 0.25000 0.95083 1.00000
  Se8 Se 0.85835 0.75000 0.04917 1.00000
Get direct link