CsUGa(PO5)2

Alexandria ALEX

Alex-ID: agm005263234 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CsUGa(PO5)2

Alex-ID

agm005263234

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

542.05

Å³

Cell a

7.9943

Cell b

8.6829

Cell c

9.1154

α angle

114.02

β angle

110.23

γ angle

83.34

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsUGa(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.9458

eV/atom

Corrected total energy

-239.5263

Raw total energy

-225.4805

Electronic Structure

Indirect band gap

2.2795

Direct band gap

2.2803

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD2E10_1_spg2

Decomposition

CsUGa(PO5)2

Computed at

2022-12-13 04:30:08.361664

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: agm005263234).

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 agm005263234
data_agm005263234
_cell_length_a     7.99433
_cell_length_b     8.68286
_cell_length_c     9.11538
_cell_angle_alpha  114.02393
_cell_angle_beta   110.22843
_cell_angle_gamma  83.34030
_cell_volume       542.04932
_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 0.32911 0.29460 0.47140 1.00000
  Cs2 Cs 0.67089 0.70540 0.52860 1.00000
  U1 U 0.78569 0.07735 0.33378 1.00000
  U2 U 0.21431 0.92265 0.66622 1.00000
  Ga1 Ga 0.75306 0.42418 0.98559 1.00000
  Ga2 Ga 0.24694 0.57582 0.01441 1.00000
  P1 P 0.95690 0.32500 0.71563 1.00000
  P2 P 0.04310 0.67500 0.28437 1.00000
  P3 P 0.47632 0.26480 0.05588 1.00000
  P4 P 0.52368 0.73520 0.94412 1.00000
  O1 O 0.36573 0.98953 0.59186 1.00000
  O2 O 0.56015 0.22516 0.21563 1.00000
  O3 O 0.32323 0.13891 0.92521 1.00000
  O4 O 0.88757 0.54240 0.20998 1.00000
  O5 O 0.05535 0.85154 0.72895 1.00000
  O6 O 0.19771 0.64530 0.42592 1.00000
  O7 O 0.97660 0.85235 0.37584 1.00000
  O8 O 0.40572 0.44847 0.11893 1.00000
  O9 O 0.90448 0.32303 0.86341 1.00000
  O10 O 0.80229 0.35470 0.57408 1.00000
  O11 O 0.67677 0.86109 0.07479 1.00000
  O12 O 0.02340 0.14765 0.62416 1.00000
  O13 O 0.94465 0.14846 0.27105 1.00000
  O14 O 0.43985 0.77484 0.78437 1.00000
  O15 O 0.09552 0.67697 0.13659 1.00000
  O16 O 0.61868 0.25869 0.97228 1.00000
  O17 O 0.38132 0.74131 0.02772 1.00000
  O18 O 0.11243 0.45760 0.79002 1.00000
  O19 O 0.59428 0.55153 0.88107 1.00000
  O20 O 0.63427 0.01047 0.40814 1.00000

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