CsUFe(PO5)2

Alexandria ALEX

Alex-ID: agm010864033 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

CsUFe(PO5)2

Alex-ID

agm010864033

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

553.61

Å³

Cell a

8.2295

Cell b

8.6080

Cell c

9.2802

α angle

114.75

β angle

111.93

γ angle

82.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CsUFe(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.1520

eV/atom

Formation energy

-2.7034

eV/atom

Corrected total energy

-243.1204

Raw total energy

-223.6086

Electronic Structure

Indirect band gap

1.6117

Direct band gap

1.6322

DOS at Fermi level

0.0000

Total magnetisation

2.1118

μB

Additional Information

Prototype ID

ABCD2E10_1_spg2

Decomposition

CsFeP2O7 UO3

Computed at

2024-08-24 23:54:03.631148

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: agm010864033).

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 agm010864033
data_agm010864033
_cell_length_a     8.22954
_cell_length_b     8.60798
_cell_length_c     9.28018
_cell_angle_alpha  114.74676
_cell_angle_beta   111.92604
_cell_angle_gamma  82.44558
_cell_volume       553.60743
_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 0.32425 0.29224 0.46549 1.00000
  Cs2 Cs 0.67575 0.70776 0.53451 1.00000
  U1 U 0.78519 0.07766 0.33506 1.00000
  U2 U 0.21481 0.92234 0.66494 1.00000
  Fe1 Fe 0.75454 0.41171 0.97695 1.00000
  Fe2 Fe 0.24546 0.58829 0.02305 1.00000
  P1 P 0.95873 0.32944 0.71624 1.00000
  P2 P 0.04127 0.67056 0.28376 1.00000
  P3 P 0.46524 0.27214 0.06461 1.00000
  P4 P 0.53476 0.72786 0.93539 1.00000
  O1 O 0.36062 0.99255 0.59506 1.00000
  O2 O 0.55881 0.22783 0.21963 1.00000
  O3 O 0.32168 0.13761 0.92820 1.00000
  O4 O 0.89445 0.53067 0.20520 1.00000
  O5 O 0.06232 0.84974 0.72510 1.00000
  O6 O 0.19613 0.64402 0.42748 1.00000
  O7 O 0.97293 0.84898 0.37518 1.00000
  O8 O 0.38436 0.45140 0.13321 1.00000
  O9 O 0.90913 0.32222 0.85883 1.00000
  O10 O 0.80387 0.35598 0.57252 1.00000
  O11 O 0.67832 0.86239 0.07180 1.00000
  O12 O 0.02707 0.15102 0.62482 1.00000
  O13 O 0.93768 0.15026 0.27491 1.00000
  O14 O 0.44119 0.77217 0.78037 1.00000
  O15 O 0.09087 0.67778 0.14117 1.00000
  O16 O 0.59683 0.28320 0.98442 1.00000
  O17 O 0.40317 0.71680 0.01558 1.00000
  O18 O 0.10555 0.46933 0.79480 1.00000
  O19 O 0.61564 0.54860 0.86679 1.00000
  O20 O 0.63938 0.00745 0.40494 1.00000

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