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PmAsPt3

Alexandria ALEX

Alex-ID: agm005806255 · Space group: I4mm (#107)

Basic Information

Formula
PmAsPt3
Alex-ID
agm005806255
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
95.59
ų
Cell a
4.1080
Å
Cell b
4.1080
Å
Cell c
6.3658
Å
α angle
108.82
°
β angle
108.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAsPt3
Pm
1.00 · 20.0%
As
1.00 · 20.0%
Pt
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.8240
eV/atom
Corrected total energy
-31.7841
eV
Raw total energy
-31.7841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

PmAsPt Pm2Pt7 As2Pt

Computed at

2023-07-02 20:23:31.860063

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: agm005806255).

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 agm005806255
data_agm005806255
_cell_length_a     4.10797
_cell_length_b     4.10797
_cell_length_c     6.36579
_cell_angle_alpha  108.82390
_cell_angle_beta   108.82380
_cell_angle_gamma  90.00000
_cell_volume       95.58913
_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 0.00856 0.00856 0.01712 1.00000
  As1 As 0.63592 0.63592 0.27185 1.00000
  Pt1 Pt 0.26000 0.76000 0.52001 1.00000
  Pt2 Pt 0.76000 0.26000 0.52001 1.00000
  Pt3 Pt 0.42576 0.42576 0.85153 1.00000
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