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Ca2PaPtO8

Alexandria ALEX

Alex-ID: agm004899178 · Space group: P2/m (#10)

Basic Information

Formula
Ca2PaPtO8
Alex-ID
agm004899178
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
162.83
ų
Cell a
4.5381
Å
Cell b
5.2343
Å
Cell c
6.8589
Å
α angle
90.01
°
β angle
90.00
°
γ angle
91.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2PaPtO8
Ca
2.00 · 16.7%
Pa
1.00 · 8.3%
Pt
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-2.5601
eV/atom
Corrected total energy
-89.9781
eV
Raw total energy
-84.3598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

CaO8 Ca6PtO8 Ca2Pt3O8 CaPa2O6

Computed at

2023-01-01 22:25:22.126625

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: agm004899178).

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 agm004899178
data_agm004899178
_cell_length_a     4.53806
_cell_length_b     5.23426
_cell_length_c     6.85890
_cell_angle_alpha  90.01085
_cell_angle_beta   90.00395
_cell_angle_gamma  91.95246
_cell_volume       162.82751
_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 0.50019 0.50013 0.74790 1.00000
  Ca2 Ca 0.49981 0.49987 0.25210 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.08137 0.76195 0.22516 1.00000
  O2 O 0.58488 0.88493 0.00001 1.00000
  O3 O 0.91871 0.23813 0.22521 1.00000
  O4 O 0.91863 0.23805 0.77484 1.00000
  O5 O 0.41512 0.11507 0.99999 1.00000
  O6 O 0.08129 0.76187 0.77479 1.00000
  O7 O 0.62048 0.76267 0.49995 1.00000
  O8 O 0.37952 0.23733 0.50005 1.00000
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