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Ca3Ga8Ni3

Alexandria ALEX

Alex-ID: agm005681810 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Ga8Ni3
Alex-ID
agm005681810
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.03
ų
Cell a
4.3828
Å
Cell b
8.0816
Å
Cell c
8.2028
Å
α angle
64.20
°
β angle
74.51
°
γ angle
74.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ga8Ni3
Ca
3.00 · 21.4%
Ga
8.00 · 57.1%
Ni
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.4374
eV/atom
Corrected total energy
-53.7159
eV
Raw total energy
-53.7159
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0550
eV
DOS at Fermi level
4.3655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

CaGa3Ni2 CaGa2 Ga3Ni2

Computed at

2023-06-29 09:36:30.998751

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: agm005681810).

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 agm005681810
data_agm005681810
_cell_length_a     4.38278
_cell_length_b     8.08160
_cell_length_c     8.20280
_cell_angle_alpha  64.20198
_cell_angle_beta   74.50514
_cell_angle_gamma  74.26681
_cell_volume       248.02792
_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 0.28652 0.72418 0.70278 1.00000
  Ca2 Ca 0.71348 0.27582 0.29722 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.13355 0.15808 0.57483 1.00000
  Ga2 Ga 0.86645 0.84192 0.42517 1.00000
  Ga3 Ga 0.85470 0.43808 0.85252 1.00000
  Ga4 Ga 0.14530 0.56192 0.14748 1.00000
  Ga5 Ga 0.50943 0.65929 0.32185 1.00000
  Ga6 Ga 0.49057 0.34071 0.67815 1.00000
  Ga7 Ga 0.34906 0.03671 0.26518 1.00000
  Ga8 Ga 0.65094 0.96329 0.73482 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.66362 0.66796 0.00480 1.00000
  Ni3 Ni 0.33638 0.33204 0.99520 1.00000
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