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Ca3(AlZn2)2

Alexandria ALEX

Alex-ID: agm003339748 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(AlZn2)2
Alex-ID
agm003339748
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.21
ų
Cell a
4.5076
Å
Cell b
5.9401
Å
Cell c
8.6626
Å
α angle
110.12
°
β angle
90.00
°
γ angle
112.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(AlZn2)2
Ca
3.00 · 33.3%
Al
2.00 · 22.2%
Zn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.2814
eV/atom
Corrected total energy
-21.1424
eV
Raw total energy
-21.1424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0679
eV
DOS at Fermi level
4.5025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

CaZn2 CaAl2

Computed at

2022-01-26 22:59:25.952854

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: agm003339748).

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 agm003339748
data_agm003339748
_cell_length_a     4.50757
_cell_length_b     5.94012
_cell_length_c     8.66257
_cell_angle_alpha  110.12377
_cell_angle_beta   90.00000
_cell_angle_gamma  112.29761
_cell_volume       199.21267
_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 0.64128 0.28256 0.68557 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.35872 0.71744 0.31443 1.00000
  Al1 Al 0.65421 0.30842 0.32061 1.00000
  Al2 Al 0.34579 0.69158 0.67939 1.00000
  Zn1 Zn 0.72549 0.45097 0.06481 1.00000
  Zn2 Zn 0.27451 0.54903 0.93519 1.00000
  Zn3 Zn 0.91361 0.82721 0.58091 1.00000
  Zn4 Zn 0.08639 0.17279 0.41909 1.00000
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