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AsH3Pt5

Alexandria ALEX

Alex-ID: agm006431983 · Space group: P1 (#1)

Basic Information

Formula
AsH3Pt5
Alex-ID
agm006431983
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
223.75
ų
Cell a
5.6188
Å
Cell b
6.9139
Å
Cell c
7.4171
Å
α angle
90.87
°
β angle
99.05
°
γ angle
127.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AsH3Pt5
As
2.00 · 11.1%
H
6.00 · 33.3%
Pt
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1031
eV/atom
Formation energy
-0.0158
eV/atom
Corrected total energy
-89.9015
eV
Raw total energy
-89.9015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0845
eV
DOS at Fermi level
6.4713
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_902_spg1

Decomposition

H3Pt Pt As2Pt

Computed at

2024-02-27 10:43:42

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: agm006431983).

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 agm006431983
data_agm006431983
_cell_length_a     5.61876
_cell_length_b     6.91393
_cell_length_c     7.41712
_cell_angle_alpha  90.86560
_cell_angle_beta   99.05010
_cell_angle_gamma  127.41188
_cell_volume       223.75483
_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 0.73392 0.61605 0.68967 1.00000
  As2 As 0.24996 0.34879 0.30202 1.00000
  H1 H 0.35268 0.74113 0.81610 1.00000
  H2 H 0.52473 0.01653 0.11172 1.00000
  H3 H 0.81892 0.94918 0.01254 1.00000
  H4 H 0.29328 0.79688 0.44686 1.00000
  H5 H 0.73627 0.25548 0.44789 1.00000
  H6 H 0.41616 0.05593 0.73317 1.00000
  Pt1 Pt 0.35573 0.04015 0.30038 1.00000
  Pt2 Pt 0.15292 0.21810 0.97204 1.00000
  Pt3 Pt 0.33509 0.69517 0.05541 1.00000
  Pt4 Pt 0.74203 0.75718 0.37975 1.00000
  Pt5 Pt 0.23784 0.19590 0.61276 1.00000
  Pt6 Pt 0.66116 0.23621 0.95228 1.00000
  Pt7 Pt 0.94971 0.49583 0.31357 1.00000
  Pt8 Pt 0.82050 0.69719 0.02250 1.00000
  Pt9 Pt 0.59312 0.93017 0.64693 1.00000
  Pt10 Pt 0.02599 0.45412 0.68440 1.00000
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