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Cs2UPO6

Alexandria ALEX

Alex-ID: agm016391663 · Space group: Cm (#8)

Basic Information

Formula
Cs2UPO6
Alex-ID
agm016391663
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
204.43
ų
Cell a
5.4472
Å
Cell b
5.4472
Å
Cell c
6.9226
Å
α angle
90.79
°
β angle
89.21
°
γ angle
95.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2UPO6
Cs
2.00 · 20.0%
U
1.00 · 10.0%
P
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0846
eV/atom
Formation energy
-2.9292
eV/atom
Corrected total energy
-77.4519
eV
Raw total energy
-73.2382
eV

Electronic Structure

Indirect band gap
0.1525
eV
Direct band gap
0.1525
eV
DOS at Fermi level
4.0433
Total magnetisation
-1.0004
μB

Additional Information

Prototype ID

ABC2D6_8_spg65

Decomposition

Cs4U(PO5)2 UO2

Computed at

2025-01-24 17:08:17

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: agm016391663).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm016391663
data_agm016391663
_cell_length_a     5.44717
_cell_length_b     5.44717
_cell_length_c     6.92256
_cell_angle_alpha  90.78565
_cell_angle_beta   89.21435
_cell_angle_gamma  95.47998
_cell_volume       204.42985
_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 0.27111 0.22730 0.36995 1.00000
  Cs2 Cs 0.77270 0.72889 0.36995 1.00000
  U1 U 0.74575 0.25425 0.86457 1.00000
  P1 P 0.28649 0.71351 0.94172 1.00000
  O1 O 0.37965 0.97036 0.85576 1.00000
  O2 O 0.76237 0.23763 0.59123 1.00000
  O3 O 0.76557 0.23443 0.13576 1.00000
  O4 O 0.27675 0.72325 0.16398 1.00000
  O5 O 0.02964 0.62035 0.85576 1.00000
  O6 O 0.47245 0.52755 0.86832 1.00000
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