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UCrIn(PO4)3

Alexandria ALEX

Alex-ID: agm010946152 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
UCrIn(PO4)3
Alex-ID
agm010946152
Elements
5
Sites
36
Space group
R3c (#161)
Crystal system
trigonal
Volume
542.62
ų
Cell a
9.5148
Å
Cell b
9.5148
Å
Cell c
9.5148
Å
α angle
55.30
°
β angle
55.30
°
γ angle
55.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UCrIn(PO4)3
U
2.00 · 5.6%
Cr
2.00 · 5.6%
In
2.00 · 5.6%
P
6.00 · 16.7%
O
24.00 · 66.7%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-2.7694
eV/atom
Corrected total energy
-298.5153
eV
Raw total energy
-277.6343
eV

Electronic Structure

Indirect band gap
0.7127
eV
Direct band gap
0.7130
eV
DOS at Fermi level
-0.6252
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD3E12_0_spg161

Decomposition

U2(PO4)3 In3(PO4)2 InPO4 Cr3(PO4)2

Computed at

2025-01-22 23:11:35

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: agm010946152).

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 agm010946152
data_agm010946152
_cell_length_a     9.51485
_cell_length_b     9.51485
_cell_length_c     9.51485
_cell_angle_alpha  55.30320
_cell_angle_beta   55.30320
_cell_angle_gamma  55.30320
_cell_volume       542.62329
_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
  U1 U 0.85537 0.85537 0.85537 1.00000
  U2 U 0.35537 0.35537 0.35537 1.00000
  Cr1 Cr 0.65252 0.65252 0.65252 1.00000
  Cr2 Cr 0.15252 0.15252 0.15252 1.00000
  In1 In 0.01305 0.01305 0.01305 1.00000
  In2 In 0.51305 0.51305 0.51305 1.00000
  P1 P 0.27872 0.95341 0.51097 1.00000
  P2 P 0.95341 0.51097 0.27872 1.00000
  P3 P 0.51097 0.27872 0.95341 1.00000
  P4 P 0.45341 0.77872 0.01097 1.00000
  P5 P 0.01097 0.45341 0.77872 1.00000
  P6 P 0.77872 0.01097 0.45341 1.00000
  O1 O 0.77211 0.83830 0.48498 1.00000
  O2 O 0.48498 0.77211 0.83830 1.00000
  O3 O 0.83830 0.48498 0.77211 1.00000
  O4 O 0.10600 0.91258 0.68182 1.00000
  O5 O 0.45471 0.79212 0.54051 1.00000
  O6 O 0.27211 0.98498 0.33830 1.00000
  O7 O 0.91258 0.68182 0.10600 1.00000
  O8 O 0.79212 0.54051 0.45471 1.00000
  O9 O 0.54051 0.45471 0.79212 1.00000
  O10 O 0.62593 0.77276 0.00236 1.00000
  O11 O 0.29212 0.95471 0.04051 1.00000
  O12 O 0.00236 0.62593 0.77276 1.00000
  O13 O 0.98498 0.33830 0.27211 1.00000
  O14 O 0.68182 0.10600 0.91258 1.00000
  O15 O 0.33830 0.27211 0.98498 1.00000
  O16 O 0.41258 0.60600 0.18182 1.00000
  O17 O 0.18182 0.41258 0.60600 1.00000
  O18 O 0.04051 0.29212 0.95471 1.00000
  O19 O 0.77276 0.00236 0.62593 1.00000
  O20 O 0.60600 0.18182 0.41258 1.00000
  O21 O 0.95471 0.04051 0.29212 1.00000
  O22 O 0.12593 0.50236 0.27276 1.00000
  O23 O 0.50236 0.27276 0.12593 1.00000
  O24 O 0.27276 0.12593 0.50236 1.00000
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