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CaU4(PO4)6

Alexandria ALEX

Alex-ID: agm010860425 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CaU4(PO4)6
Alex-ID
agm010860425
Elements
4
Sites
35
Space group
R-3 (#148)
Crystal system
trigonal
Volume
591.74
ų
Cell a
9.5740
Å
Cell b
9.5740
Å
Cell c
9.5740
Å
α angle
57.98
°
β angle
57.98
°
γ angle
57.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaU4(PO4)6
Ca
1.00 · 2.9%
U
4.00 · 11.4%
P
6.00 · 17.1%
O
24.00 · 68.6%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-3.1675
eV/atom
Corrected total energy
-309.4724
eV
Raw total energy
-292.6174
eV

Electronic Structure

Indirect band gap
0.0029
eV
Direct band gap
0.0029
eV
DOS at Fermi level
21.1267
Total magnetisation
0.6569
μB

Additional Information

Prototype ID

AB4C6D24_1_spg148

Decomposition

Ca2P2O7 U2(PO4)3 UO2 P

Computed at

2025-01-03 03:44:34

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: agm010860425).

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 agm010860425
data_agm010860425
_cell_length_a     9.57397
_cell_length_b     9.57397
_cell_length_c     9.57397
_cell_angle_alpha  57.97797
_cell_angle_beta   57.97797
_cell_angle_gamma  57.97797
_cell_volume       591.74150
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  U1 U 0.36267 0.36267 0.36267 1.00000
  U2 U 0.63733 0.63733 0.63733 1.00000
  U3 U 0.85109 0.85109 0.85109 1.00000
  U4 U 0.14891 0.14891 0.14891 1.00000
  P1 P 0.76201 0.02543 0.44583 1.00000
  P2 P 0.44583 0.76201 0.02543 1.00000
  P3 P 0.02543 0.44583 0.76201 1.00000
  P4 P 0.23799 0.97457 0.55417 1.00000
  P5 P 0.55417 0.23799 0.97457 1.00000
  P6 P 0.97457 0.55417 0.23799 1.00000
  O1 O 0.12643 0.51752 0.28296 1.00000
  O2 O 0.28296 0.12643 0.51752 1.00000
  O3 O 0.51752 0.28296 0.12643 1.00000
  O4 O 0.87357 0.48248 0.71704 1.00000
  O5 O 0.71704 0.87357 0.48248 1.00000
  O6 O 0.48248 0.71704 0.87357 1.00000
  O7 O 0.19793 0.43585 0.60293 1.00000
  O8 O 0.60293 0.19793 0.43585 1.00000
  O9 O 0.43585 0.60293 0.19793 1.00000
  O10 O 0.80207 0.56415 0.39707 1.00000
  O11 O 0.39707 0.80207 0.56415 1.00000
  O12 O 0.56415 0.39707 0.80207 1.00000
  O13 O 0.08378 0.95024 0.73436 1.00000
  O14 O 0.73436 0.08378 0.95024 1.00000
  O15 O 0.95024 0.73436 0.08378 1.00000
  O16 O 0.91622 0.04976 0.26564 1.00000
  O17 O 0.26564 0.91622 0.04976 1.00000
  O18 O 0.04976 0.26564 0.91622 1.00000
  O19 O 0.82048 0.97999 0.59231 1.00000
  O20 O 0.59231 0.82048 0.97999 1.00000
  O21 O 0.97999 0.59231 0.82048 1.00000
  O22 O 0.17952 0.02001 0.40769 1.00000
  O23 O 0.40769 0.17952 0.02001 1.00000
  O24 O 0.02001 0.40769 0.17952 1.00000
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