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PrAs(H4Pt)2

Alexandria ALEX

Alex-ID: agm007612153 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
PrAs(H4Pt)2
Alex-ID
agm007612153
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.55
ų
Cell a
4.6091
Å
Cell b
4.8034
Å
Cell c
6.6841
Å
α angle
79.67
°
β angle
61.55
°
γ angle
89.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAs(H4Pt)2
Pr
1.00 · 8.3%
As
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2137
eV/atom
Formation energy
-0.1733
eV/atom
Corrected total energy
-49.6069
eV
Raw total energy
-49.6069
eV

Electronic Structure

Indirect band gap
0.1993
eV
Direct band gap
0.4757
eV
DOS at Fermi level
0.7041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_294_spg2

Decomposition

AsH9 Pr(H3Pt)4 PrH5Pt As2Pt

Computed at

2024-02-09 14:48:43

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: agm007612153).

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 agm007612153
data_agm007612153
_cell_length_a     4.60906
_cell_length_b     4.80345
_cell_length_c     6.68407
_cell_angle_alpha  79.66727
_cell_angle_beta   61.55498
_cell_angle_gamma  89.29239
_cell_volume       127.54821
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00431 0.77214 0.52552 1.00000
  H2 H 0.49749 0.37986 0.88054 1.00000
  H3 H 0.99569 0.22786 0.47448 1.00000
  H4 H 0.47537 0.91734 0.78376 1.00000
  H5 H 0.52463 0.08266 0.21624 1.00000
  H6 H 0.97401 0.40981 0.84397 1.00000
  H7 H 0.02599 0.59019 0.15603 1.00000
  H8 H 0.50251 0.62014 0.11946 1.00000
  Pt1 Pt 0.76123 0.68556 0.80605 1.00000
  Pt2 Pt 0.23877 0.31444 0.19395 1.00000
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