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Ca6ZnGa2

Alexandria ALEX

Alex-ID: agm005702158 · Space group: Immm (#71)

Basic Information

Formula
Ca6ZnGa2
Alex-ID
agm005702158
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
565.60
ų
Cell a
9.0398
Å
Cell b
9.0398
Å
Cell c
9.0398
Å
α angle
104.69
°
β angle
111.13
°
γ angle
112.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6ZnGa2
Ca
12.00 · 66.7%
Zn
2.00 · 11.1%
Ga
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0552
eV/atom
Formation energy
-0.2442
eV/atom
Corrected total energy
-43.0941
eV
Raw total energy
-43.0941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
20.8680
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

CaZn Ca3Zn2Ga Ca28Ga11

Computed at

2023-07-06 14:10:44.981748

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: agm005702158).

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 agm005702158
data_agm005702158
_cell_length_a     9.03976
_cell_length_b     9.03976
_cell_length_c     9.03976
_cell_angle_alpha  104.68673
_cell_angle_beta   111.13200
_cell_angle_gamma  112.70263
_cell_volume       565.59670
_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 0.44904 0.27187 0.17717 1.00000
  Ca2 Ca 0.55096 0.72813 0.82283 1.00000
  Ca3 Ca 0.90529 0.72813 0.17717 1.00000
  Ca4 Ca 0.09471 0.27187 0.82283 1.00000
  Ca5 Ca 0.19167 0.75097 0.94263 1.00000
  Ca6 Ca 0.80833 0.24903 0.05737 1.00000
  Ca7 Ca 0.80833 0.75097 0.55930 1.00000
  Ca8 Ca 0.19167 0.24903 0.44070 1.00000
  Ca9 Ca 0.31168 0.97651 0.66483 1.00000
  Ca10 Ca 0.68832 0.02349 0.33517 1.00000
  Ca11 Ca 0.68832 0.35316 0.66483 1.00000
  Ca12 Ca 0.31168 0.64684 0.33517 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.38409 0.88409 1.00000
  Ga2 Ga 0.50000 0.61591 0.11591 1.00000
  Ga3 Ga 0.32977 1.00000 0.32977 1.00000
  Ga4 Ga 0.67023 0.00000 0.67023 1.00000
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