CsGaNi(AsO4)2
Alexandria ALEXAlex-ID: agm010916784 · Space group: Cc (#9)
Basic Information
Formula
CsGaNi(AsO4)2
Alex-ID
agm010916784
Elements
5
Sites
52
Space group
Cc (#9)
Crystal system
monoclinic
Volume
914.04
ų
Cell a
9.6209
Å
Cell b
9.6209
Å
Cell c
10.3260
Å
α angle
78.81
°
β angle
78.81
°
γ angle
81.64
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsGaNi(AsO4)2
Cs
4.00 · 7.7%
Ga
4.00 · 7.7%
Ni
4.00 · 7.7%
As
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0045
eV/atom
Formation energy
-1.8114
eV/atom
Corrected total energy
-328.7296
eV
Raw total energy
-297.6003
eV
Electronic Structure
Indirect band gap
2.5301
eV
Direct band gap
2.5557
eV
DOS at Fermi level
0.0000
Total magnetisation
8.1369
μB
Additional Information
Prototype ID
ABCD2E8_73_spg9
Decomposition
CsGaNi(AsO4)2
Computed at
2024-08-24 23:55:40.400531
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: agm010916784).
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 agm010916784
data_agm010916784
_cell_length_a 9.62086
_cell_length_b 9.62086
_cell_length_c 10.32599
_cell_angle_alpha 78.81488
_cell_angle_beta 78.81488
_cell_angle_gamma 81.64127
_cell_volume 914.03662
_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 0.59147 0.09003 0.21689 1.00000
Cs2 Cs 0.91162 0.39670 0.28231 1.00000
Cs3 Cs 0.09003 0.59147 0.71689 1.00000
Cs4 Cs 0.39670 0.91162 0.78231 1.00000
Ga1 Ga 0.30955 0.54324 0.10780 1.00000
Ga2 Ga 0.90496 0.82383 0.41229 1.00000
Ga3 Ga 0.54324 0.30955 0.60780 1.00000
Ga4 Ga 0.82383 0.90496 0.91229 1.00000
Ni1 Ni 0.17873 0.09831 0.10201 1.00000
Ni2 Ni 0.44526 0.71577 0.38336 1.00000
Ni3 Ni 0.09831 0.17873 0.60201 1.00000
Ni4 Ni 0.71577 0.44526 0.88336 1.00000
As1 As 0.04835 0.79715 0.10668 1.00000
As2 As 0.60946 0.67648 0.07935 1.00000
As3 As 0.32212 0.39946 0.41780 1.00000
As4 As 0.19081 0.96374 0.39940 1.00000
As5 As 0.79715 0.04835 0.60668 1.00000
As6 As 0.67648 0.60946 0.57935 1.00000
As7 As 0.39946 0.32212 0.91780 1.00000
As8 As 0.96374 0.19081 0.89940 1.00000
O1 O 0.35364 0.15490 0.97953 1.00000
O2 O 0.01414 0.22085 0.04000 1.00000
O3 O 0.17333 0.91118 0.05409 1.00000
O4 O 0.44167 0.67198 0.03917 1.00000
O5 O 0.89973 0.34944 0.80993 1.00000
O6 O 0.73391 0.54583 0.02550 1.00000
O7 O 0.36191 0.40240 0.24551 1.00000
O8 O 0.10753 0.09450 0.29357 1.00000
O9 O 0.90682 0.84467 0.22777 1.00000
O10 O 0.60501 0.66592 0.24604 1.00000
O11 O 0.45504 0.27082 0.47459 1.00000
O12 O 0.15490 0.35364 0.47953 1.00000
O13 O 0.62984 0.12687 0.66904 1.00000
O14 O 0.33874 0.55425 0.46666 1.00000
O15 O 0.08357 0.82234 0.45415 1.00000
O16 O 0.77562 0.97319 0.47255 1.00000
O17 O 0.22085 0.01414 0.54000 1.00000
O18 O 0.91118 0.17333 0.55409 1.00000
O19 O 0.67198 0.44167 0.53917 1.00000
O20 O 0.34944 0.89973 0.30993 1.00000
O21 O 0.84624 0.64709 0.49397 1.00000
O22 O 0.54583 0.73391 0.52550 1.00000
O23 O 0.40240 0.36191 0.74551 1.00000
O24 O 0.09450 0.10753 0.79357 1.00000
O25 O 0.84467 0.90682 0.72777 1.00000
O26 O 0.66592 0.60501 0.74604 1.00000
O27 O 0.27082 0.45504 0.97459 1.00000
O28 O 0.12687 0.62984 0.16904 1.00000
O29 O 0.55425 0.33874 0.96666 1.00000
O30 O 0.82234 0.08357 0.95415 1.00000
O31 O 0.97319 0.77562 0.97255 1.00000
O32 O 0.64709 0.84624 0.99397 1.00000
