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PmAsPtRh

Alexandria ALEX

Alex-ID: agm005209205 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PmAsPtRh
Alex-ID
agm005209205
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
154.67
ų
Cell a
3.9898
Å
Cell b
3.9898
Å
Cell c
9.7168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAsPtRh
Pm
2.00 · 25.0%
As
2.00 · 25.0%
Pt
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.9204
eV/atom
Corrected total energy
-53.0428
eV
Raw total energy
-53.0428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
4.1129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_7_spg129

Decomposition

PmAs2Rh3 PmPt2 PmAsPt

Computed at

2022-07-10 09:12:29.740841

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: agm005209205).

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 agm005209205
data_agm005209205
_cell_length_a     3.98976
_cell_length_b     3.98976
_cell_length_c     9.71677
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.67362
_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 0.50000 0.78071 1.00000
  Pm2 Pm 0.50000 0.00000 0.21929 1.00000
  As1 As 0.00000 0.50000 0.34776 1.00000
  As2 As 0.50000 0.00000 0.65224 1.00000
  Pt1 Pt 0.50000 0.00000 0.91554 1.00000
  Pt2 Pt 0.00000 0.50000 0.08446 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
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