Cs5K2TaP4
Alexandria ALEXAlex-ID: agm020074249 · Space group: Pnma (#62)
Basic Information
Formula
Cs5K2TaP4
Alex-ID
agm020074249
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,868.61
ų
Cell a
8.6649
Å
Cell b
10.7526
Å
Cell c
20.0561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs5K2TaP4
Cs
20.00 · 41.7%
K
8.00 · 16.7%
Ta
4.00 · 8.3%
P
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0125
eV/atom
Formation energy
-0.3855
eV/atom
Corrected total energy
-178.4194
eV
Raw total energy
-178.4194
eV
Electronic Structure
Indirect band gap
0.4598
eV
Direct band gap
0.4598
eV
DOS at Fermi level
-0.9631
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D5_8_spg62
Decomposition
Cs7TaP4 K7TaP4
Computed at
2024-11-03 00:36:08.864583
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: agm020074249).
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 agm020074249
data_agm020074249
_cell_length_a 8.66485
_cell_length_b 10.75256
_cell_length_c 20.05607
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1868.61068
_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 0.41264 0.75000 0.98904 1.00000
Cs2 Cs 0.58736 0.25000 0.01096 1.00000
Cs3 Cs 0.91264 0.25000 0.51096 1.00000
Cs4 Cs 0.08736 0.75000 0.48904 1.00000
Cs5 Cs 0.73740 0.54158 0.91558 1.00000
Cs6 Cs 0.26260 0.45842 0.08442 1.00000
Cs7 Cs 0.23740 0.45842 0.58442 1.00000
Cs8 Cs 0.26260 0.04158 0.08442 1.00000
Cs9 Cs 0.76260 0.54158 0.41558 1.00000
Cs10 Cs 0.73740 0.95842 0.91558 1.00000
Cs11 Cs 0.76260 0.95842 0.41558 1.00000
Cs12 Cs 0.23740 0.04158 0.58442 1.00000
Cs13 Cs 0.53712 0.55138 0.73834 1.00000
Cs14 Cs 0.46288 0.44862 0.26166 1.00000
Cs15 Cs 0.03712 0.44862 0.76166 1.00000
Cs16 Cs 0.46288 0.05138 0.26166 1.00000
Cs17 Cs 0.96288 0.55138 0.23834 1.00000
Cs18 Cs 0.53712 0.94862 0.73834 1.00000
Cs19 Cs 0.96288 0.94862 0.23834 1.00000
Cs20 Cs 0.03712 0.05138 0.76166 1.00000
K1 K 0.20418 0.75000 0.82377 1.00000
K2 K 0.79582 0.25000 0.17623 1.00000
K3 K 0.70418 0.25000 0.67623 1.00000
K4 K 0.29582 0.75000 0.32377 1.00000
K5 K 0.56654 0.75000 0.58021 1.00000
K6 K 0.43346 0.25000 0.41979 1.00000
K7 K 0.06654 0.25000 0.91979 1.00000
K8 K 0.93346 0.75000 0.08021 1.00000
Ta1 Ta 0.93708 0.75000 0.66288 1.00000
Ta2 Ta 0.06292 0.25000 0.33712 1.00000
Ta3 Ta 0.43708 0.25000 0.83712 1.00000
Ta4 Ta 0.56292 0.75000 0.16288 1.00000
P1 P 0.21924 0.75000 0.65952 1.00000
P2 P 0.78076 0.25000 0.34048 1.00000
P3 P 0.71924 0.25000 0.84048 1.00000
P4 P 0.28076 0.75000 0.15952 1.00000
P5 P 0.85417 0.75000 0.77767 1.00000
P6 P 0.14583 0.25000 0.22233 1.00000
P7 P 0.35417 0.25000 0.72233 1.00000
P8 P 0.64583 0.75000 0.27767 1.00000
P9 P 0.84671 0.56128 0.60590 1.00000
P10 P 0.15329 0.43872 0.39410 1.00000
P11 P 0.34671 0.43872 0.89410 1.00000
P12 P 0.15329 0.06128 0.39410 1.00000
P13 P 0.65329 0.56128 0.10590 1.00000
P14 P 0.84671 0.93872 0.60590 1.00000
P15 P 0.65329 0.93872 0.10590 1.00000
P16 P 0.34671 0.06128 0.89410 1.00000
