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Ca2ZnCr2

Alexandria ALEX

Alex-ID: agm005406922 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2ZnCr2
Alex-ID
agm005406922
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.32
ų
Cell a
6.9233
Å
Cell b
6.9233
Å
Cell c
6.9233
Å
α angle
141.92
°
β angle
141.92
°
γ angle
54.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnCr2
Ca
2.00 · 40.0%
Zn
1.00 · 20.0%
Cr
2.00 · 40.0%

Energy & Stability

Energy above hull
1.1021
eV/atom
Formation energy
0.9984
eV/atom
Corrected total energy
-19.5369
eV
Raw total energy
-19.5369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
1.9672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ca5Zn3 Ca Cr

Computed at

2023-03-17 11:08:50.751820

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: agm005406922).

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 agm005406922
data_agm005406922
_cell_length_a     6.92329
_cell_length_b     6.92329
_cell_length_c     6.92329
_cell_angle_alpha  141.92171
_cell_angle_beta   141.92171
_cell_angle_gamma  54.94675
_cell_volume       125.32453
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.56981 0.56981 0.00000 1.00000
  Cr2 Cr 0.43019 0.43019 0.00000 1.00000
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