CsAs2Au3Se5
Alexandria ALEXAlex-ID: agm020050889 · Space group: Pnnm (#58)
Basic Information
Formula
CsAs2Au3Se5
Alex-ID
agm020050889
Elements
4
Sites
88
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
2,679.44
ų
Cell a
7.1976
Å
Cell b
13.2895
Å
Cell c
28.9199
Å
α angle
90.00
°
β angle
104.39
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsAs2Au3Se5
Cs
8.00 · 9.1%
As
16.00 · 18.2%
Au
24.00 · 27.3%
Se
40.00 · 45.5%
Energy & Stability
Energy above hull
0.0272
eV/atom
Formation energy
-0.2935
eV/atom
Corrected total energy
-325.3535
eV
Raw total energy
-325.3535
eV
Electronic Structure
Indirect band gap
0.4856
eV
Direct band gap
0.4856
eV
DOS at Fermi level
-0.7532
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D5_19_spg58
Decomposition
CsAu3Se2 As2Se3
Computed at
2025-03-01 05:00:16.553349
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: agm020050889).
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 agm020050889
data_agm020050889
_cell_length_a 7.19757
_cell_length_b 13.28953
_cell_length_c 28.91989
_cell_angle_alpha 90.00000
_cell_angle_beta 104.39270
_cell_angle_gamma 90.00000
_cell_volume 2679.43536
_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 0.51929 0.67057 0.51947 1.00000
Cs2 Cs 0.48071 0.32943 0.48053 1.00000
Cs3 Cs 0.07006 0.16427 0.56975 1.00000
Cs4 Cs 0.48071 0.17057 0.98053 1.00000
Cs5 Cs 0.92994 0.66427 0.93025 1.00000
Cs6 Cs 0.07006 0.33573 0.06975 1.00000
Cs7 Cs 0.92994 0.83573 0.43025 1.00000
Cs8 Cs 0.51929 0.82943 0.01947 1.00000
As1 As 0.86928 0.03626 0.86926 1.00000
As2 As 0.65243 0.05305 0.15255 1.00000
As3 As 0.38260 0.04343 0.38254 1.00000
As4 As 0.34757 0.55305 0.34745 1.00000
As5 As 0.13072 0.96374 0.13074 1.00000
As6 As 0.61740 0.95657 0.61746 1.00000
As7 As 0.65243 0.44695 0.65255 1.00000
As8 As 0.10795 0.81762 0.60806 1.00000
As9 As 0.89205 0.18238 0.39194 1.00000
As10 As 0.34757 0.94695 0.84745 1.00000
As11 As 0.61740 0.54343 0.11746 1.00000
As12 As 0.38260 0.45657 0.88254 1.00000
As13 As 0.86928 0.46374 0.36926 1.00000
As14 As 0.89205 0.31762 0.89194 1.00000
As15 As 0.10795 0.68238 0.10806 1.00000
As16 As 0.13072 0.53626 0.63074 1.00000
Au1 Au 0.32031 0.80722 0.32060 1.00000
Au2 Au 0.98563 0.99074 0.73673 1.00000
Au3 Au 0.95286 0.81943 0.19957 1.00000
Au4 Au 0.04714 0.31943 0.30043 1.00000
Au5 Au 0.48717 0.99064 0.73678 1.00000
Au6 Au 0.51283 0.00936 0.26322 1.00000
Au7 Au 0.67969 0.30722 0.17940 1.00000
Au8 Au 0.01437 0.00926 0.26327 1.00000
Au9 Au 0.44643 0.81938 0.19962 1.00000
Au10 Au 0.78856 0.76823 0.28870 1.00000
Au11 Au 0.55357 0.18062 0.80038 1.00000
Au12 Au 0.21144 0.23177 0.71130 1.00000
Au13 Au 0.51283 0.49064 0.76322 1.00000
Au14 Au 0.98563 0.50926 0.23673 1.00000
Au15 Au 0.78856 0.73177 0.78870 1.00000
Au16 Au 0.32031 0.69278 0.82060 1.00000
Au17 Au 0.21144 0.26823 0.21130 1.00000
Au18 Au 0.44643 0.68062 0.69962 1.00000
Au19 Au 0.04714 0.18057 0.80043 1.00000
Au20 Au 0.67969 0.19278 0.67940 1.00000
Au21 Au 0.48717 0.50936 0.23678 1.00000
Au22 Au 0.55357 0.31938 0.30038 1.00000
Au23 Au 0.01437 0.49074 0.76327 1.00000
Au24 Au 0.95286 0.68057 0.69957 1.00000
Se1 Se 0.65920 0.92712 0.90656 1.00000
Se2 Se 0.21495 0.08249 0.21466 1.00000
Se3 Se 0.40288 0.86762 0.40321 1.00000
Se4 Se 0.69023 0.40442 0.93872 1.00000
Se5 Se 0.69023 0.09558 0.43872 1.00000
Se6 Se 0.78505 0.91751 0.78534 1.00000
Se7 Se 0.75832 0.22779 0.25825 1.00000
Se8 Se 0.21495 0.41751 0.71466 1.00000
Se9 Se 0.65920 0.57288 0.40656 1.00000
Se10 Se 0.34080 0.42712 0.59344 1.00000
Se11 Se 0.94062 0.33253 0.44058 1.00000
Se12 Se 0.40288 0.63238 0.90321 1.00000
Se13 Se 0.24168 0.72779 0.24175 1.00000
Se14 Se 0.75832 0.27221 0.75825 1.00000
Se15 Se 0.59712 0.13238 0.59679 1.00000
Se16 Se 0.34080 0.07288 0.09344 1.00000
Se17 Se 0.15364 0.57309 0.40647 1.00000
Se18 Se 0.81251 0.59587 0.06125 1.00000
Se19 Se 0.64565 0.86697 0.14559 1.00000
Se20 Se 0.15364 0.92691 0.90647 1.00000
Se21 Se 0.18749 0.09587 0.43875 1.00000
Se22 Se 0.18564 0.05424 0.68578 1.00000
Se23 Se 0.30977 0.59558 0.06128 1.00000
Se24 Se 0.05938 0.83253 0.05942 1.00000
Se25 Se 0.84636 0.42691 0.59353 1.00000
Se26 Se 0.35435 0.13303 0.85441 1.00000
Se27 Se 0.35435 0.36697 0.35441 1.00000
Se28 Se 0.18749 0.40413 0.93875 1.00000
Se29 Se 0.30977 0.90442 0.56128 1.00000
Se30 Se 0.81436 0.94576 0.31422 1.00000
Se31 Se 0.81251 0.90413 0.56125 1.00000
Se32 Se 0.24168 0.77221 0.74175 1.00000
Se33 Se 0.78505 0.58249 0.28534 1.00000
Se34 Se 0.94062 0.16747 0.94058 1.00000
Se35 Se 0.84636 0.07309 0.09353 1.00000
Se36 Se 0.81436 0.55424 0.81422 1.00000
Se37 Se 0.59712 0.36762 0.09679 1.00000
Se38 Se 0.64565 0.63303 0.64559 1.00000
Se39 Se 0.05938 0.66747 0.55942 1.00000
Se40 Se 0.18564 0.44576 0.18578 1.00000
