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CsU(PO4)2

Alexandria ALEX

Alex-ID: agm005281085 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsU(PO4)2
Alex-ID
agm005281085
Elements
4
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
430.28
ų
Cell a
5.6416
Å
Cell b
9.3871
Å
Cell c
9.1188
Å
α angle
63.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsU(PO4)2
Cs
2.00 · 8.3%
U
2.00 · 8.3%
P
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-3.0221
eV/atom
Corrected total energy
-197.7898
eV
Raw total energy
-186.5532
eV

Electronic Structure

Indirect band gap
0.5004
eV
Direct band gap
0.5007
eV
DOS at Fermi level
0.2484
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D8_286_spg11

Decomposition

CsU(PO4)2

Computed at

2022-12-13 05:35:50.456028

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: agm005281085).

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 agm005281085
data_agm005281085
_cell_length_a     5.64157
_cell_length_b     9.38713
_cell_length_c     9.11878
_cell_angle_alpha  63.00056
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.28107
_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 0.25000 0.03724 0.77462 1.00000
  Cs2 Cs 0.75000 0.96276 0.22538 1.00000
  U1 U 0.25000 0.48307 0.27985 1.00000
  U2 U 0.75000 0.51693 0.72015 1.00000
  P1 P 0.25000 0.64721 0.50320 1.00000
  P2 P 0.75000 0.35279 0.49680 1.00000
  P3 P 0.75000 0.69756 0.00210 1.00000
  P4 P 0.25000 0.30244 0.99790 1.00000
  O1 O 0.25000 0.46575 0.55502 1.00000
  O2 O 0.75000 0.53425 0.44498 1.00000
  O3 O 0.25000 0.72615 0.31336 1.00000
  O4 O 0.75000 0.27385 0.68664 1.00000
  O5 O 0.75000 0.87498 0.94227 1.00000
  O6 O 0.25000 0.12502 0.05773 1.00000
  O7 O 0.47195 0.69419 0.57479 1.00000
  O8 O 0.97195 0.30581 0.42521 1.00000
  O9 O 0.52805 0.30581 0.42521 1.00000
  O10 O 0.02805 0.69419 0.57479 1.00000
  O11 O 0.52555 0.61522 0.10951 1.00000
  O12 O 0.02555 0.38478 0.89049 1.00000
  O13 O 0.47445 0.38478 0.89049 1.00000
  O14 O 0.97445 0.61522 0.10951 1.00000
  O15 O 0.75000 0.65279 0.85622 1.00000
  O16 O 0.25000 0.34721 0.14378 1.00000
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