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Ca2Ga3Ni2

Alexandria ALEX

Alex-ID: agm010115033 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Ga3Ni2
Alex-ID
agm010115033
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.93
ų
Cell a
9.5370
Å
Cell b
9.5370
Å
Cell c
9.5370
Å
α angle
25.54
°
β angle
25.54
°
γ angle
25.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ga3Ni2
Ca
2.00 · 28.6%
Ga
3.00 · 42.9%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.4161
eV/atom
Corrected total energy
-27.5724
eV
Raw total energy
-27.5724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_30_spg166

Decomposition

Ca3Ga5 Ca3(GaNi)4 CaGa2Ni

Computed at

2025-06-09 00:19:15

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: agm010115033).

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 agm010115033
data_agm010115033
_cell_length_a     9.53700
_cell_length_b     9.53700
_cell_length_c     9.53700
_cell_angle_alpha  25.53795
_cell_angle_beta   25.53795
_cell_angle_gamma  25.53795
_cell_volume       141.92717
_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 0.42025 0.42025 0.42025 1.00000
  Ca2 Ca 0.57975 0.57975 0.57975 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.16962 0.16962 0.16962 1.00000
  Ga3 Ga 0.83038 0.83038 0.83038 1.00000
  Ni1 Ni 0.32093 0.32093 0.32093 1.00000
  Ni2 Ni 0.67907 0.67907 0.67907 1.00000
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