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HEAS Data Platform · Materials Science Database

GaNi5As

Alexandria ALEX

Alex-ID: agm005803436 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
GaNi5As
Alex-ID
agm005803436
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
87.27
ų
Cell a
3.6494
Å
Cell b
3.6494
Å
Cell c
6.5526
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaNi5As
Ga
1.00 · 14.3%
Ni
5.00 · 71.4%
As
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.1433
eV/atom
Corrected total energy
-37.6011
eV
Raw total energy
-37.6011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

GaNi5As

Computed at

2023-07-14 14:35:25.077250

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: agm005803436).

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 agm005803436
data_agm005803436
_cell_length_a     3.64942
_cell_length_b     3.64943
_cell_length_c     6.55258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       87.26936
_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 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.75998 1.00000
  Ni2 Ni 0.00000 0.50000 0.24002 1.00000
  Ni3 Ni 0.50000 0.00000 0.75998 1.00000
  Ni4 Ni 0.50000 0.00000 0.24002 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
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