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HEAS Data Platform · Materials Science Database

Ca2GaNi7As3

Alexandria ALEX

Alex-ID: agm020187975 · Space group: I-4m2 (#119)

Basic Information

Formula
Ca2GaNi7As3
Alex-ID
agm020187975
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
199.51
ų
Cell a
4.0266
Å
Cell b
4.0266
Å
Cell c
12.6319
Å
α angle
80.81
°
β angle
99.19
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2GaNi7As3
Ca
2.00 · 15.4%
Ga
1.00 · 7.7%
Ni
7.00 · 53.8%
As
3.00 · 23.1%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.5396
eV/atom
Corrected total energy
-68.4836
eV
Raw total energy
-68.4836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.9059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_53_spg22

Decomposition

Ca7Ni17As12 CaNiAs GaNi3

Computed at

2024-12-08 04:24:09

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: agm020187975).

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 agm020187975
data_agm020187975
_cell_length_a     4.02655
_cell_length_b     4.02655
_cell_length_c     12.63192
_cell_angle_alpha  80.80969
_cell_angle_beta   99.19031
_cell_angle_gamma  89.95431
_cell_volume       199.50572
_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
  Ca1 Ca 0.65883 0.34103 0.81722 1.00000
  Ca2 Ca 0.34103 0.65883 0.18278 1.00000
  Ga1 Ga 0.50014 0.50014 0.50000 1.00000
  Ni1 Ni 0.94004 0.55995 0.38066 1.00000
  Ni2 Ni 0.44031 0.06001 0.38111 1.00000
  Ni3 Ni 0.06001 0.44031 0.61889 1.00000
  Ni4 Ni 0.55995 0.94004 0.61934 1.00000
  Ni5 Ni 0.79362 0.20678 0.08740 1.00000
  Ni6 Ni 0.20678 0.79362 0.91260 1.00000
  Ni7 Ni 0.00003 0.00003 0.50000 1.00000
  As1 As 0.88775 0.11228 0.27618 1.00000
  As2 As 0.11228 0.88775 0.72382 1.00000
  As3 As 0.24985 0.24985 0.00000 1.00000
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