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Ca3UCoPtO8

Alexandria ALEX

Alex-ID: agm011003196 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ca3UCoPtO8
Alex-ID
agm011003196
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
184.71
ų
Cell a
6.5781
Å
Cell b
6.5781
Å
Cell c
5.6314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3UCoPtO8
Ca
3.00 · 21.4%
U
1.00 · 7.1%
Co
1.00 · 7.1%
Pt
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4269
eV/atom
Formation energy
-2.4694
eV/atom
Corrected total energy
-104.7432
eV
Raw total energy
-97.2509
eV

Electronic Structure

Indirect band gap
0.1812
eV
Direct band gap
0.1812
eV
DOS at Fermi level
3.5277
Total magnetisation
4.9925
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

CoPtO2 Ca3UO6

Computed at

2024-05-31 23:55:09.094478

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: agm011003196).

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 agm011003196
data_agm011003196
_cell_length_a     6.57813
_cell_length_b     6.57813
_cell_length_c     5.63137
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.71060
_cell_volume       184.71218
_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 0.85611 0.14389 0.00000 1.00000
  Ca2 Ca 0.36098 0.63902 0.50000 1.00000
  Ca3 Ca 0.64572 0.35428 0.50000 1.00000
  U1 U 0.13778 0.86222 0.00000 1.00000
  Co1 Co 0.49846 0.50154 0.00000 1.00000
  Pt1 Pt 0.99999 0.00001 0.50000 1.00000
  O1 O 0.24235 0.23578 0.76461 1.00000
  O2 O 0.76422 0.75765 0.23539 1.00000
  O3 O 0.24235 0.23578 0.23539 1.00000
  O4 O 0.76422 0.75765 0.76461 1.00000
  O5 O 0.17376 0.82624 0.50000 1.00000
  O6 O 0.67293 0.32707 0.00000 1.00000
  O7 O 0.31098 0.68902 0.00000 1.00000
  O8 O 0.83015 0.16985 0.50000 1.00000
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