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Cs2PmPtO4

Alexandria ALEX

Alex-ID: agm004767720 · Space group: Fddd (#70)

Basic Information

Formula
Cs2PmPtO4
Alex-ID
agm004767720
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
555.54
ų
Cell a
6.3136
Å
Cell b
7.9739
Å
Cell c
12.4242
Å
α angle
84.23
°
β angle
75.28
°
γ angle
66.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PmPtO4
Cs
4.00 · 25.0%
Pm
2.00 · 12.5%
Pt
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3985
eV/atom
Formation energy
-1.7331
eV/atom
Corrected total energy
-92.4981
eV
Raw total energy
-86.8797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
14.7568
Total magnetisation
1.9725
μB

Additional Information

Prototype ID

ABC2D4_370_spg70

Decomposition

Cs4PtO4 Cs4(PtO2)3 Pm2O3

Computed at

2022-07-18 19:04:03.222944

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: agm004767720).

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 agm004767720
data_agm004767720
_cell_length_a     6.31365
_cell_length_b     7.97393
_cell_length_c     12.42424
_cell_angle_alpha  84.22680
_cell_angle_beta   75.28057
_cell_angle_gamma  66.67831
_cell_volume       555.53742
_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
  Cs1 Cs 0.18446 0.00000 0.63107 1.00000
  Cs2 Cs 0.81554 1.00000 0.36893 1.00000
  Cs3 Cs 0.56554 0.50000 0.86893 1.00000
  Cs4 Cs 0.93446 0.50000 0.13107 1.00000
  Pm1 Pm 0.75000 0.50000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  O1 O 0.36829 0.80635 0.00310 1.00000
  O2 O 0.17774 0.19365 0.99690 1.00000
  O3 O 0.82536 0.80635 0.99690 1.00000
  O4 O 0.62861 0.19365 0.00310 1.00000
  O5 O 0.38171 0.69365 0.49690 1.00000
  O6 O 0.57226 0.30635 0.50310 1.00000
  O7 O 0.92464 0.69365 0.50310 1.00000
  O8 O 0.12139 0.30635 0.49690 1.00000
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