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Pm4PtAuSe2

Alexandria ALEX

Alex-ID: agm004854477 · Space group: P2/m (#10)

Basic Information

Formula
Pm4PtAuSe2
Alex-ID
agm004854477
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
216.76
ų
Cell a
4.1294
Å
Cell b
7.6864
Å
Cell c
7.1778
Å
α angle
72.07
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4PtAuSe2
Pm
4.00 · 50.0%
Pt
1.00 · 12.5%
Au
1.00 · 12.5%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-1.3405
eV/atom
Corrected total energy
-46.0732
eV
Raw total energy
-46.0732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7264
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Pm2PtAu Pm6PtSe5 Pm6AuSe5

Computed at

2022-07-20 10:48:28.561172

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: agm004854477).

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 agm004854477
data_agm004854477
_cell_length_a     4.12942
_cell_length_b     7.68640
_cell_length_c     7.17781
_cell_angle_alpha  72.06942
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99968
_cell_volume       216.76048
_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 0.00000 0.73809 0.76040 1.00000
  Pm2 Pm 1.00000 0.26191 0.23960 1.00000
  Pm3 Pm 0.50000 0.74418 0.24371 1.00000
  Pm4 Pm 0.50000 0.25582 0.75629 1.00000
  Pt1 Pt 0.50000 0.50000 1.00000 1.00000
  Au1 Au 0.00000 0.49999 0.50000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
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