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As4Pt7Rh3

Alexandria ALEX

Alex-ID: agm009805147 · Space group: P-1 (#2)

Basic Information

Formula
As4Pt7Rh3
Alex-ID
agm009805147
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
236.49
ų
Cell a
5.4846
Å
Cell b
6.3370
Å
Cell c
7.6935
Å
α angle
71.23
°
β angle
69.16
°
γ angle
81.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4Pt7Rh3
As
4.00 · 28.6%
Pt
7.00 · 50.0%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1615
eV/atom
Formation energy
-0.1277
eV/atom
Corrected total energy
-85.0558
eV
Raw total energy
-85.0558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_113_spg12

Decomposition

As2Pt Pt AsRh2

Computed at

2024-03-22 08:57:21.849911

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: agm009805147).

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 agm009805147
data_agm009805147
_cell_length_a     5.48456
_cell_length_b     6.33704
_cell_length_c     7.69353
_cell_angle_alpha  71.23330
_cell_angle_beta   69.16061
_cell_angle_gamma  81.76422
_cell_volume       236.49159
_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
  As1 As 0.65561 0.37215 0.18555 1.00000
  As2 As 0.34439 0.62785 0.81445 1.00000
  As3 As 0.89718 0.76419 0.34243 1.00000
  As4 As 0.10282 0.23581 0.65757 1.00000
  Pt1 Pt 0.27106 0.61475 0.51616 1.00000
  Pt2 Pt 0.50068 0.00175 0.74621 1.00000
  Pt3 Pt 0.87532 0.68638 0.86414 1.00000
  Pt4 Pt 0.72894 0.38525 0.48384 1.00000
  Pt5 Pt 0.12468 0.31362 0.13586 1.00000
  Pt6 Pt 0.00000 0.00000 0.00000 1.00000
  Pt7 Pt 0.49932 0.99825 0.25379 1.00000
  Rh1 Rh 0.36355 0.68760 0.12563 1.00000
  Rh2 Rh 0.63645 0.31240 0.87437 1.00000
  Rh3 Rh 0.00000 0.00000 0.50000 1.00000
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