CsK8(GaAs2)3
Alexandria ALEXAlex-ID: agm008967652 · Space group: Pnma (#62)
Basic Information
Formula
CsK8(GaAs2)3
Alex-ID
agm008967652
Elements
4
Sites
72
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
2,420.94
ų
Cell a
5.3541
Å
Cell b
18.2791
Å
Cell c
24.7366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsK8(GaAs2)3
Cs
4.00 · 5.6%
K
32.00 · 44.4%
Ga
12.00 · 16.7%
As
24.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5018
eV/atom
Corrected total energy
-223.0120
eV
Raw total energy
-223.0120
eV
Electronic Structure
Indirect band gap
0.6395
eV
Direct band gap
0.6395
eV
DOS at Fermi level
-1.0311
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C6D8_2_spg62
Decomposition
CsK8(GaAs2)3
Computed at
2024-09-26 23:53:26.267384
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: agm008967652).
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 agm008967652
data_agm008967652
_cell_length_a 5.35414
_cell_length_b 18.27914
_cell_length_c 24.73657
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2420.94320
_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
Cs1 Cs 0.75000 0.80543 0.50683 1.00000
Cs2 Cs 0.75000 0.69457 0.00683 1.00000
Cs3 Cs 0.25000 0.19457 0.49317 1.00000
Cs4 Cs 0.25000 0.30543 0.99317 1.00000
K1 K 0.75000 0.03405 0.55360 1.00000
K2 K 0.75000 0.46595 0.05360 1.00000
K3 K 0.25000 0.96595 0.44640 1.00000
K4 K 0.25000 0.53405 0.94640 1.00000
K5 K 0.75000 0.35502 0.55732 1.00000
K6 K 0.75000 0.14498 0.05732 1.00000
K7 K 0.25000 0.64498 0.44268 1.00000
K8 K 0.25000 0.85502 0.94268 1.00000
K9 K 0.75000 0.91642 0.68091 1.00000
K10 K 0.75000 0.58358 0.18091 1.00000
K11 K 0.25000 0.08358 0.31909 1.00000
K12 K 0.25000 0.41642 0.81909 1.00000
K13 K 0.75000 0.69367 0.68032 1.00000
K14 K 0.75000 0.80633 0.18032 1.00000
K15 K 0.25000 0.30633 0.31968 1.00000
K16 K 0.25000 0.19367 0.81968 1.00000
K17 K 0.75000 0.46514 0.69199 1.00000
K18 K 0.75000 0.03486 0.19199 1.00000
K19 K 0.25000 0.53486 0.30801 1.00000
K20 K 0.25000 0.96514 0.80801 1.00000
K21 K 0.75000 0.80247 0.82934 1.00000
K22 K 0.75000 0.69753 0.32934 1.00000
K23 K 0.25000 0.19753 0.17066 1.00000
K24 K 0.25000 0.30247 0.67066 1.00000
K25 K 0.75000 0.58363 0.83367 1.00000
K26 K 0.75000 0.91637 0.33367 1.00000
K27 K 0.25000 0.41637 0.16633 1.00000
K28 K 0.25000 0.08363 0.66633 1.00000
K29 K 0.75000 0.93547 0.04320 1.00000
K30 K 0.75000 0.56453 0.54320 1.00000
K31 K 0.25000 0.06453 0.95680 1.00000
K32 K 0.25000 0.43547 0.45680 1.00000
Ga1 Ga 0.75000 0.19416 0.72023 1.00000
Ga2 Ga 0.75000 0.30584 0.22023 1.00000
Ga3 Ga 0.25000 0.80584 0.27977 1.00000
Ga4 Ga 0.25000 0.69416 0.77977 1.00000
Ga5 Ga 0.75000 0.07663 0.86299 1.00000
Ga6 Ga 0.75000 0.42337 0.36299 1.00000
Ga7 Ga 0.25000 0.92337 0.13701 1.00000
Ga8 Ga 0.25000 0.57663 0.63701 1.00000
Ga9 Ga 0.75000 0.30560 0.87136 1.00000
Ga10 Ga 0.75000 0.19440 0.37136 1.00000
Ga11 Ga 0.25000 0.69440 0.12864 1.00000
Ga12 Ga 0.25000 0.80560 0.62864 1.00000
As1 As 0.75000 0.19473 0.62356 1.00000
As2 As 0.75000 0.30527 0.12356 1.00000
As3 As 0.25000 0.80527 0.37644 1.00000
As4 As 0.25000 0.69473 0.87644 1.00000
As5 As 0.75000 0.07345 0.76387 1.00000
As6 As 0.75000 0.42655 0.26387 1.00000
As7 As 0.25000 0.92655 0.23613 1.00000
As8 As 0.25000 0.57345 0.73613 1.00000
As9 As 0.75000 0.31090 0.77076 1.00000
As10 As 0.75000 0.18910 0.27076 1.00000
As11 As 0.25000 0.68910 0.22924 1.00000
As12 As 0.25000 0.81090 0.72924 1.00000
As13 As 0.75000 0.95921 0.90621 1.00000
As14 As 0.75000 0.54079 0.40621 1.00000
As15 As 0.25000 0.04079 0.09379 1.00000
As16 As 0.25000 0.45921 0.59379 1.00000
As17 As 0.75000 0.42263 0.91581 1.00000
As18 As 0.75000 0.07737 0.41581 1.00000
As19 As 0.25000 0.57737 0.08419 1.00000
As20 As 0.25000 0.92263 0.58419 1.00000
As21 As 0.75000 0.18720 0.92073 1.00000
As22 As 0.75000 0.31280 0.42073 1.00000
As23 As 0.25000 0.81280 0.07927 1.00000
As24 As 0.25000 0.68720 0.57927 1.00000
