Cs4U3(AsO8)2
Alexandria ALEXAlex-ID: agm009396202 · Space group: P2_1/m (#11)
Basic Information
Formula
Cs4U3(AsO8)2
Alex-ID
agm009396202
Elements
4
Sites
50
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
965.91
ų
Cell a
17.7209
Å
Cell b
7.2089
Å
Cell c
7.5624
Å
α angle
88.90
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs4U3(AsO8)2
Cs
8.00 · 16.0%
U
6.00 · 12.0%
As
4.00 · 8.0%
O
32.00 · 64.0%
Energy & Stability
Energy above hull
0.0147
eV/atom
Formation energy
-2.8338
eV/atom
Corrected total energy
-393.5309
eV
Raw total energy
-371.0576
eV
Electronic Structure
Indirect band gap
1.8697
eV
Direct band gap
1.8812
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C4D16_12_spg11
Decomposition
Cs3U2AsO10 Cs6U5(AsO7)4
Computed at
2024-10-31 11:39:03.985084
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: agm009396202).
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 agm009396202
data_agm009396202
_cell_length_a 17.72090
_cell_length_b 7.20892
_cell_length_c 7.56243
_cell_angle_alpha 88.90369
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 965.91192
_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 0.88092 0.95998 0.39565 1.00000
Cs2 Cs 0.38092 0.04002 0.60435 1.00000
Cs3 Cs 0.11908 0.04002 0.60435 1.00000
Cs4 Cs 0.61908 0.95998 0.39565 1.00000
Cs5 Cs 0.25000 0.54186 0.55132 1.00000
Cs6 Cs 0.75000 0.45814 0.44868 1.00000
Cs7 Cs 0.00000 0.50000 0.50000 1.00000
Cs8 Cs 0.50000 0.50000 0.50000 1.00000
U1 U 0.25000 0.21813 0.07476 1.00000
U2 U 0.75000 0.78187 0.92524 1.00000
U3 U 0.14449 0.71915 0.07322 1.00000
U4 U 0.64449 0.28085 0.92678 1.00000
U5 U 0.85551 0.28085 0.92678 1.00000
U6 U 0.35551 0.71915 0.07322 1.00000
As1 As 0.05493 0.21400 0.09613 1.00000
As2 As 0.55493 0.78600 0.90387 1.00000
As3 As 0.94507 0.78600 0.90387 1.00000
As4 As 0.44507 0.21400 0.09613 1.00000
O1 O 0.01936 0.16246 0.29753 1.00000
O2 O 0.51936 0.83754 0.70247 1.00000
O3 O 0.98064 0.83754 0.70247 1.00000
O4 O 0.48064 0.16246 0.29753 1.00000
O5 O 0.98916 0.25663 0.93205 1.00000
O6 O 0.48916 0.74337 0.06795 1.00000
O7 O 0.01084 0.74337 0.06795 1.00000
O8 O 0.51084 0.25663 0.93205 1.00000
O9 O 0.11889 0.39726 0.10829 1.00000
O10 O 0.61889 0.60274 0.89171 1.00000
O11 O 0.88111 0.60274 0.89171 1.00000
O12 O 0.38111 0.39726 0.10829 1.00000
O13 O 0.12220 0.05372 0.02615 1.00000
O14 O 0.62220 0.94628 0.97385 1.00000
O15 O 0.87780 0.94628 0.97385 1.00000
O16 O 0.37780 0.05372 0.02615 1.00000
O17 O 0.25000 0.23878 0.83045 1.00000
O18 O 0.75000 0.76122 0.16955 1.00000
O19 O 0.25000 0.19667 0.31894 1.00000
O20 O 0.75000 0.80333 0.68106 1.00000
O21 O 0.25000 0.90170 0.07191 1.00000
O22 O 0.75000 0.09830 0.92809 1.00000
O23 O 0.25000 0.53839 0.09333 1.00000
O24 O 0.75000 0.46161 0.90667 1.00000
O25 O 0.14580 0.69763 0.82922 1.00000
O26 O 0.64580 0.30237 0.17078 1.00000
O27 O 0.85420 0.30237 0.17078 1.00000
O28 O 0.35420 0.69763 0.82922 1.00000
O29 O 0.13612 0.73697 0.31822 1.00000
O30 O 0.63612 0.26303 0.68178 1.00000
O31 O 0.86388 0.26303 0.68178 1.00000
O32 O 0.36388 0.73697 0.31822 1.00000
