Cs2U(PO5)2

Alexandria ALEX

Alex-ID: agm005230148 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Cs2U(PO5)2

Alex-ID

agm005230148

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

591.52

Å³

Cell a

9.5400

Cell b

6.1580

Cell c

10.1441

α angle

83.01

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs2U(PO5)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.1289

eV/atom

Formation energy

-2.7203

eV/atom

Corrected total energy

-228.4158

Raw total energy

-214.3700

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0382

DOS at Fermi level

14.1330

Total magnetisation

4.0998

μB

Additional Information

Prototype ID

AB2C2D10_101_spg14

Decomposition

CsUP3O11 CsO12 Cs2UP2O9 UO3

Computed at

2023-05-14 08:37:05.213930

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: agm005230148).

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 agm005230148
data_agm005230148
_cell_length_a     9.53998
_cell_length_b     6.15801
_cell_length_c     10.14414
_cell_angle_alpha  83.01447
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       591.51719
_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 0.33254 0.51362 0.14335 1.00000
  Cs2 Cs 0.83254 0.48638 0.35665 1.00000
  Cs3 Cs 0.66746 0.48638 0.85665 1.00000
  Cs4 Cs 0.16746 0.51362 0.64335 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  P1 P 0.33394 0.99400 0.82361 1.00000
  P2 P 0.83394 0.00600 0.67639 1.00000
  P3 P 0.66606 0.00600 0.17639 1.00000
  P4 P 0.16606 0.99400 0.32361 1.00000
  O1 O 0.34194 0.01036 0.66865 1.00000
  O2 O 0.84194 0.98964 0.83135 1.00000
  O3 O 0.65806 0.98964 0.33135 1.00000
  O4 O 0.15806 0.01036 0.16865 1.00000
  O5 O 0.32060 0.93024 0.36345 1.00000
  O6 O 0.82060 0.06976 0.13655 1.00000
  O7 O 0.67940 0.06976 0.63655 1.00000
  O8 O 0.17940 0.93024 0.86345 1.00000
  O9 O 0.56838 0.18699 0.11304 1.00000
  O10 O 0.06838 0.81301 0.38696 1.00000
  O11 O 0.43162 0.81301 0.88696 1.00000
  O12 O 0.93162 0.18699 0.61304 1.00000
  O13 O 0.37479 0.21459 0.86813 1.00000
  O14 O 0.87479 0.78541 0.63187 1.00000
  O15 O 0.62521 0.78541 0.13187 1.00000
  O16 O 0.12521 0.21459 0.36813 1.00000
  O17 O 0.47630 0.29046 0.44511 1.00000
  O18 O 0.97630 0.70954 0.05489 1.00000
  O19 O 0.52370 0.70954 0.55489 1.00000
  O20 O 0.02370 0.29046 0.94511 1.00000

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