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Ca3ZnGa2

Alexandria ALEX

Alex-ID: agm040363786 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3ZnGa2
Alex-ID
agm040363786
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
296.86
ų
Cell a
8.1905
Å
Cell b
8.1905
Å
Cell c
7.3741
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3ZnGa2
Ca
6.00 · 50.0%
Zn
2.00 · 16.7%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-0.3867
eV/atom
Corrected total energy
-31.3261
eV
Raw total energy
-31.3261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.8253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Ca3Zn2Ga Ca8Ga7 CaZn2

Computed at

2025-04-15 04:23:48

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: agm040363786).

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 agm040363786
data_agm040363786
_cell_length_a     8.19052
_cell_length_b     8.19052
_cell_length_c     7.37410
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12403
_cell_volume       296.85527
_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 0.83263 0.16737 0.75028 1.00000
  Ca2 Ca 0.50000 0.50000 0.24939 1.00000
  Ca3 Ca 0.16737 0.83263 0.24972 1.00000
  Ca4 Ca 0.83263 0.16737 0.24972 1.00000
  Ca5 Ca 0.16737 0.83263 0.75028 1.00000
  Ca6 Ca 0.50000 0.50000 0.75061 1.00000
  Zn1 Zn 0.33341 0.66659 0.00000 1.00000
  Zn2 Zn 0.66659 0.33341 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.33327 0.66673 0.50000 1.00000
  Ga4 Ga 0.66673 0.33327 0.50000 1.00000
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