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Ca2MgZn4

Alexandria ALEX

Alex-ID: agm005486199 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2MgZn4
Alex-ID
agm005486199
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.96
ų
Cell a
6.7523
Å
Cell b
6.7523
Å
Cell c
6.7523
Å
α angle
106.51
°
β angle
106.51
°
γ angle
115.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgZn4
Ca
2.00 · 28.6%
Mg
1.00 · 14.3%
Zn
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6384
eV/atom
Formation energy
0.3851
eV/atom
Corrected total energy
-8.0161
eV
Raw total energy
-8.0161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0746
eV
DOS at Fermi level
2.5278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_37_spg139

Decomposition

Ca3Mg2Zn9 CaZn2 CaMg2Zn

Computed at

2023-03-17 23:42:40.909407

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: agm005486199).

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 agm005486199
data_agm005486199
_cell_length_a     6.75229
_cell_length_b     6.75229
_cell_length_c     6.75229
_cell_angle_alpha  106.51026
_cell_angle_beta   106.51026
_cell_angle_gamma  115.57079
_cell_volume       234.95542
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.71351 0.50000 0.21351 1.00000
  Zn2 Zn 0.28649 0.50000 0.78649 1.00000
  Zn3 Zn 0.50000 0.71351 0.21351 1.00000
  Zn4 Zn 0.50000 0.28649 0.78649 1.00000
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