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CaPOs4

Alexandria ALEX

Alex-ID: agm005446733 · Space group: F-43m (#216)

Basic Information

Formula
CaPOs4
Alex-ID
agm005446733
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
102.68
ų
Cell a
5.2562
Å
Cell b
5.2562
Å
Cell c
5.2562
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPOs4
Ca
1.00 · 16.7%
P
1.00 · 16.7%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
1.0481
eV/atom
Formation energy
0.6773
eV/atom
Corrected total energy
-48.2670
eV
Raw total energy
-48.2670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7359
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ca5P4 Ca(POs)2 Os

Computed at

2023-03-22 21:40:01.087491

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: agm005446733).

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 agm005446733
data_agm005446733
_cell_length_a     5.25618
_cell_length_b     5.25618
_cell_length_c     5.25618
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       102.68220
_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
  P1 P 0.75000 0.75000 0.75000 1.00000
  Os1 Os 0.87305 0.37565 0.37565 1.00000
  Os2 Os 0.37565 0.37565 0.87305 1.00000
  Os3 Os 0.37565 0.87305 0.37565 1.00000
  Os4 Os 0.37565 0.37565 0.37565 1.00000
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