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GaNiPPtS

Alexandria ALEX

Alex-ID: agm002124992 · Space group: P1 (#1)

Basic Information

Formula
GaNiPPtS
Alex-ID
agm002124992
Elements
5
Sites
5
Space group
P1 (#1)
Crystal system
triclinic
Volume
82.74
ų
Cell a
4.0501
Å
Cell b
4.5055
Å
Cell c
4.6226
Å
α angle
80.88
°
β angle
83.73
°
γ angle
87.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaNiPPtS
Ga
1.00 · 20.0%
Ni
1.00 · 20.0%
P
1.00 · 20.0%
Pt
1.00 · 20.0%
S
1.00 · 20.0%

Energy & Stability

Energy above hull
0.3462
eV/atom
Formation energy
-0.3742
eV/atom
Corrected total energy
-26.3098
eV
Raw total energy
-25.6463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2598
eV
DOS at Fermi level
1.2702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_1626_spg1

Decomposition

Ni2P Ga2S3 GaPt P2Pt PtS

Computed at

2021-11-13 00:21:02.362525

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: agm002124992).

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 agm002124992
data_agm002124992
_cell_length_a     4.05009
_cell_length_b     4.50548
_cell_length_c     4.62264
_cell_angle_alpha  80.88122
_cell_angle_beta   83.73306
_cell_angle_gamma  87.12437
_cell_volume       82.74196
_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 0.38585 0.56309 0.53355 1.00000
  Ni1 Ni 0.05994 0.27904 0.27896 1.00000
  P1 P 0.55141 0.06311 0.35668 1.00000
  Pt1 Pt 0.75676 0.14642 0.82757 1.00000
  S1 S 0.95960 0.62626 0.91524 1.00000
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