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Ca(Zn3Ga)4

Alexandria ALEX

Alex-ID: agm003590397 · Space group: Im-3 (#204)

Basic Information

Formula
Ca(Zn3Ga)4
Alex-ID
agm003590397
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
343.19
ų
Cell a
7.6392
Å
Cell b
7.6392
Å
Cell c
7.6392
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Zn3Ga)4
Ca
1.00 · 5.9%
Zn
12.00 · 70.6%
Ga
4.00 · 23.5%

Energy & Stability

Energy above hull
0.2746
eV/atom
Formation energy
0.1623
eV/atom
Corrected total energy
-26.6982
eV
Raw total energy
-26.6982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5586
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Ca4Zn51 Zn2Ga7 CaZnGa3

Computed at

2022-04-03 23:51:59.035610

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: agm003590397).

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 agm003590397
data_agm003590397
_cell_length_a     7.63925
_cell_length_b     7.63925
_cell_length_c     7.63925
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       343.18650
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.85050 0.35491 0.20541 1.00000
  Zn2 Zn 0.35491 0.50441 0.14950 1.00000
  Zn3 Zn 0.79459 0.14950 0.64509 1.00000
  Zn4 Zn 0.35491 0.20541 0.85050 1.00000
  Zn5 Zn 0.20541 0.85050 0.35491 1.00000
  Zn6 Zn 0.64509 0.49559 0.85050 1.00000
  Zn7 Zn 0.50441 0.14950 0.35491 1.00000
  Zn8 Zn 0.49559 0.85050 0.64509 1.00000
  Zn9 Zn 0.64509 0.79459 0.14950 1.00000
  Zn10 Zn 0.85050 0.64509 0.49559 1.00000
  Zn11 Zn 0.14950 0.35491 0.50441 1.00000
  Zn12 Zn 0.14950 0.64509 0.79459 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.00000 0.00000 0.50000 1.00000
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