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GaHPt3

Alexandria ALEX

Alex-ID: agm007408189 · Space group: P2_1/c (#14)

Basic Information

Formula
GaHPt3
Alex-ID
agm007408189
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
282.43
ų
Cell a
4.5852
Å
Cell b
7.7994
Å
Cell c
8.8776
Å
α angle
62.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaHPt3
Ga
4.00 · 20.0%
H
4.00 · 20.0%
Pt
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.2076
eV/atom
Corrected total energy
-102.2855
eV
Raw total energy
-102.2855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
9.1881
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_313_spg14

Decomposition

H3Pt GaPt2 GaPt3

Computed at

2024-04-17 22:25:46.926512

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: agm007408189).

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 agm007408189
data_agm007408189
_cell_length_a     4.58519
_cell_length_b     7.79936
_cell_length_c     8.87756
_cell_angle_alpha  62.82348
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.42715
_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
  Ga1 Ga 0.61711 0.20297 0.88652 1.00000
  Ga2 Ga 0.38289 0.79703 0.11348 1.00000
  Ga3 Ga 0.11711 0.79703 0.61348 1.00000
  Ga4 Ga 0.88289 0.20297 0.38652 1.00000
  H1 H 0.35649 0.25459 0.47679 1.00000
  H2 H 0.64351 0.74541 0.52321 1.00000
  H3 H 0.85649 0.74541 0.02321 1.00000
  H4 H 0.14351 0.25459 0.97679 1.00000
  Pt1 Pt 0.13425 0.08649 0.67155 1.00000
  Pt2 Pt 0.86575 0.91351 0.32845 1.00000
  Pt3 Pt 0.63425 0.91351 0.82845 1.00000
  Pt4 Pt 0.36575 0.08649 0.17155 1.00000
  Pt5 Pt 0.64486 0.32813 0.57252 1.00000
  Pt6 Pt 0.35514 0.67187 0.42748 1.00000
  Pt7 Pt 0.14486 0.67187 0.92748 1.00000
  Pt8 Pt 0.85514 0.32813 0.07252 1.00000
  Pt9 Pt 0.37289 0.40017 0.24202 1.00000
  Pt10 Pt 0.62711 0.59983 0.75798 1.00000
  Pt11 Pt 0.87289 0.59983 0.25798 1.00000
  Pt12 Pt 0.12711 0.40017 0.74202 1.00000
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