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Ca2Zn3Ga4

Alexandria ALEX

Alex-ID: agm003335271 · Space group: Cmce (#64)

Basic Information

Formula
Ca2Zn3Ga4
Alex-ID
agm003335271
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
353.78
ų
Cell a
5.7692
Å
Cell b
7.8362
Å
Cell c
8.3401
Å
α angle
90.00
°
β angle
110.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Zn3Ga4
Ca
4.00 · 22.2%
Zn
6.00 · 33.3%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.3013
eV/atom
Corrected total energy
-45.3354
eV
Raw total energy
-45.3354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0721
eV
DOS at Fermi level
7.8229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_75_spg64

Decomposition

Ca(ZnGa)2 CaGa2

Computed at

2022-01-27 00:40:04.190110

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: agm003335271).

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 agm003335271
data_agm003335271
_cell_length_a     5.76921
_cell_length_b     7.83624
_cell_length_c     8.34014
_cell_angle_alpha  90.00000
_cell_angle_beta   110.23493
_cell_angle_gamma  90.00000
_cell_volume       353.77798
_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 0.10631 0.59931 0.21263 1.00000
  Ca2 Ca 0.89369 0.40069 0.78737 1.00000
  Ca3 Ca 0.39369 0.09931 0.78737 1.00000
  Ca4 Ca 0.60631 0.90069 0.21263 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Zn3 Zn 0.51832 0.75000 0.53664 1.00000
  Zn4 Zn 0.98168 0.25000 0.46336 1.00000
  Zn5 Zn 0.48168 0.25000 0.46336 1.00000
  Zn6 Zn 0.01832 0.75000 0.53664 1.00000
  Ga1 Ga 0.68541 0.75000 0.87081 1.00000
  Ga2 Ga 0.81459 0.25000 0.12919 1.00000
  Ga3 Ga 0.31459 0.25000 0.12919 1.00000
  Ga4 Ga 0.18541 0.75000 0.87081 1.00000
  Ga5 Ga 0.17575 0.98810 0.35150 1.00000
  Ga6 Ga 0.82425 0.01190 0.64850 1.00000
  Ga7 Ga 0.32425 0.48810 0.64850 1.00000
  Ga8 Ga 0.67575 0.51190 0.35150 1.00000
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