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Pm6Os2PtCl3

Alexandria ALEX

Alex-ID: agm004627722 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Os2PtCl3
Alex-ID
agm004627722
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.59
ų
Cell a
7.1008
Å
Cell b
7.1008
Å
Cell c
7.8878
Å
α angle
98.56
°
β angle
98.56
°
γ angle
120.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Os2PtCl3
Pm
6.00 · 50.0%
Os
2.00 · 16.7%
Pt
1.00 · 8.3%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-1.1349
eV/atom
Corrected total energy
-74.4317
eV
Raw total energy
-74.4317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3844
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pm5Pt3 Pm3OsCl3 Pm5Os2 PmOs2

Computed at

2022-06-27 00:28:49.368067

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: agm004627722).

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 agm004627722
data_agm004627722
_cell_length_a     7.10079
_cell_length_b     7.10079
_cell_length_c     7.88782
_cell_angle_alpha  98.55944
_cell_angle_beta   98.55944
_cell_angle_gamma  120.05888
_cell_volume       328.59284
_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
  Pm1 Pm 0.93149 0.58567 0.79387 1.00000
  Pm2 Pm 0.72092 0.72092 0.20453 1.00000
  Pm3 Pm 0.06851 0.41433 0.20613 1.00000
  Pm4 Pm 0.58567 0.93149 0.79387 1.00000
  Pm5 Pm 0.27908 0.27908 0.79547 1.00000
  Pm6 Pm 0.41433 0.06851 0.20613 1.00000
  Os1 Os 0.33320 0.66680 0.00000 1.00000
  Os2 Os 0.66680 0.33320 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.17301 0.82699 0.50000 1.00000
  Cl2 Cl 0.82699 0.17301 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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