CsU2(PO4)4
Alexandria ALEXAlex-ID: agm005266498 · Space group: C2/c (#15)
Basic Information
Formula
CsU2(PO4)4
Alex-ID
agm005266498
Elements
4
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
693.19
ų
Cell a
15.5530
Å
Cell b
15.5530
Å
Cell c
6.9548
Å
α angle
81.05
°
β angle
81.05
°
γ angle
24.67
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsU2(PO4)4
Cs
2.00 · 4.3%
U
4.00 · 8.7%
P
8.00 · 17.4%
O
32.00 · 69.6%
Energy & Stability
Energy above hull
0.1320
eV/atom
Formation energy
-2.8935
eV/atom
Corrected total energy
-381.9100
eV
Raw total energy
-359.4367
eV
Electronic Structure
Indirect band gap
0.0378
eV
Direct band gap
0.0379
eV
DOS at Fermi level
14.6497
Total magnetisation
2.0546
μB
Additional Information
Prototype ID
AB2C4D16_30_spg15
Decomposition
CsUP3O11 UPO5
Computed at
2024-10-13 17:19:58
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: agm005266498).
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 agm005266498
data_agm005266498
_cell_length_a 15.55303
_cell_length_b 15.55303
_cell_length_c 6.95477
_cell_angle_alpha 81.04726
_cell_angle_beta 81.04726
_cell_angle_gamma 24.66863
_cell_volume 693.19006
_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 0.71230 0.28770 0.25000 1.00000
Cs2 Cs 0.28770 0.71230 0.75000 1.00000
U1 U 0.98592 0.67094 0.70677 1.00000
U2 U 0.32906 0.01408 0.79323 1.00000
U3 U 0.01408 0.32906 0.29323 1.00000
U4 U 0.67094 0.98592 0.20677 1.00000
P1 P 0.48391 0.10459 0.73364 1.00000
P2 P 0.89541 0.51609 0.76636 1.00000
P3 P 0.51609 0.89541 0.26636 1.00000
P4 P 0.10459 0.48391 0.23364 1.00000
P5 P 0.10072 0.72945 0.33131 1.00000
P6 P 0.27055 0.89928 0.16869 1.00000
P7 P 0.89928 0.27055 0.66869 1.00000
P8 P 0.72945 0.10072 0.83131 1.00000
O1 O 0.91390 0.59682 0.78610 1.00000
O2 O 0.40318 0.08610 0.71390 1.00000
O3 O 0.08610 0.40318 0.21390 1.00000
O4 O 0.59682 0.91390 0.28610 1.00000
O5 O 0.15676 0.60206 0.51386 1.00000
O6 O 0.39794 0.84324 0.98614 1.00000
O7 O 0.84324 0.39794 0.48614 1.00000
O8 O 0.60206 0.15676 0.01386 1.00000
O9 O 0.00064 0.63510 0.05788 1.00000
O10 O 0.36490 0.99936 0.44212 1.00000
O11 O 0.99936 0.36490 0.94212 1.00000
O12 O 0.63510 0.00064 0.55788 1.00000
O13 O 0.97782 0.62033 0.41217 1.00000
O14 O 0.37967 0.02218 0.08783 1.00000
O15 O 0.02218 0.37967 0.58783 1.00000
O16 O 0.62033 0.97782 0.91217 1.00000
O17 O 0.29660 0.33416 0.74708 1.00000
O18 O 0.66584 0.70340 0.75292 1.00000
O19 O 0.70340 0.66584 0.25292 1.00000
O20 O 0.33416 0.29660 0.24708 1.00000
O21 O 0.87563 0.88706 0.77506 1.00000
O22 O 0.11294 0.12437 0.72494 1.00000
O23 O 0.12437 0.11294 0.22494 1.00000
O24 O 0.88706 0.87563 0.27506 1.00000
O25 O 0.95716 0.13849 0.58475 1.00000
O26 O 0.86151 0.04284 0.91525 1.00000
O27 O 0.04284 0.86151 0.41525 1.00000
O28 O 0.13849 0.95716 0.08475 1.00000
O29 O 0.25987 0.58406 0.17233 1.00000
O30 O 0.41594 0.74013 0.32767 1.00000
O31 O 0.74013 0.41594 0.82767 1.00000
O32 O 0.58406 0.25987 0.67233 1.00000
