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HEAS Data Platform · Materials Science Database

Ga5(Ni6As)2

Alexandria ALEX

Alex-ID: agm003370474 · Space group: C2/m (#12)

Basic Information

Formula
Ga5(Ni6As)2
Alex-ID
agm003370474
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.84
ų
Cell a
7.6536
Å
Cell b
6.9494
Å
Cell c
5.3300
Å
α angle
93.93
°
β angle
90.00
°
γ angle
123.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5(Ni6As)2
Ga
5.00 · 26.3%
Ni
12.00 · 63.2%
As
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0908
eV/atom
Formation energy
-0.2531
eV/atom
Corrected total energy
-98.6614
eV
Raw total energy
-98.6614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

Ga3Ni5 GaNi5As Ni11As8

Computed at

2022-03-12 01:21:14.114511

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: agm003370474).

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 agm003370474
data_agm003370474
_cell_length_a     7.65361
_cell_length_b     6.94941
_cell_length_c     5.32997
_cell_angle_alpha  93.93381
_cell_angle_beta   90.00000
_cell_angle_gamma  123.41275
_cell_volume       235.83680
_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 0.24552 0.49104 0.53987 1.00000
  Ga2 Ga 0.31712 0.63423 0.08163 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.68288 0.36577 0.91837 1.00000
  Ga5 Ga 0.75448 0.50896 0.46013 1.00000
  Ni1 Ni 0.11829 0.23659 0.89449 1.00000
  Ni2 Ni 0.05104 0.61579 0.79666 1.00000
  Ni3 Ni 0.56475 0.61579 0.79666 1.00000
  Ni4 Ni 0.17413 0.79855 0.39046 1.00000
  Ni5 Ni 0.62442 0.79855 0.39046 1.00000
  Ni6 Ni 0.45829 0.91659 0.74294 1.00000
  Ni7 Ni 0.54171 0.08341 0.25706 1.00000
  Ni8 Ni 0.82587 0.20145 0.60954 1.00000
  Ni9 Ni 0.37558 0.20145 0.60954 1.00000
  Ni10 Ni 0.94896 0.38421 0.20334 1.00000
  Ni11 Ni 0.43525 0.38421 0.20334 1.00000
  Ni12 Ni 0.88171 0.76341 0.10551 1.00000
  As1 As 0.76035 0.00000 1.00000 1.00000
  As2 As 0.23965 1.00000 0.00000 1.00000
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