Navigation

HEAS Data Platform · Materials Science Database

GaBPt3

Alexandria ALEX

Alex-ID: agm005753397 · Space group: P2_1/m (#11)

Basic Information

Formula
GaBPt3
Alex-ID
agm005753397
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
144.18
ų
Cell a
3.3815
Å
Cell b
6.5339
Å
Cell c
7.2799
Å
α angle
116.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaBPt3
Ga
2.00 · 20.0%
B
2.00 · 20.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.3131
eV/atom
Corrected total energy
-59.0731
eV
Raw total energy
-59.0731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0431
eV
DOS at Fermi level
2.6616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_579_spg11

Decomposition

GaPt2 Ga3B4Pt9 BPt2

Computed at

2023-07-02 22:24:20.553482

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: agm005753397).

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 agm005753397
data_agm005753397
_cell_length_a     3.38151
_cell_length_b     6.53388
_cell_length_c     7.27986
_cell_angle_alpha  116.30976
_cell_angle_beta   90.00020
_cell_angle_gamma  89.99984
_cell_volume       144.18243
_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 0.01544 0.64983 0.49761 1.00000
  Ga2 Ga 0.51544 0.11766 0.88575 1.00000
  B1 B 0.51544 0.66159 0.03264 1.00000
  B2 B 0.01544 0.10591 0.35072 1.00000
  Pt1 Pt 0.51544 0.56585 0.71365 1.00000
  Pt2 Pt 0.51544 0.87896 0.36664 1.00000
  Pt3 Pt 0.01544 0.20165 0.66971 1.00000
  Pt4 Pt 0.01545 0.50090 0.09811 1.00000
  Pt5 Pt 0.01544 0.88853 0.01671 1.00000
  Pt6 Pt 0.51544 0.26659 0.28524 1.00000
Get direct link