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Ca2MgZn4

Alexandria ALEX

Alex-ID: agm005486229 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2MgZn4
Alex-ID
agm005486229
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.16
ų
Cell a
8.5206
Å
Cell b
8.5206
Å
Cell c
8.5206
Å
α angle
146.35
°
β angle
146.35
°
γ angle
48.33
°

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
0.3894
eV/atom
Formation energy
0.1361
eV/atom
Corrected total energy
-9.7589
eV
Raw total energy
-9.7589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
4.5355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_166_spg139

Decomposition

Ca3Mg2Zn9 CaZn2 CaMg2Zn

Computed at

2023-03-17 23:47:58.286558

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: agm005486229).

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 agm005486229
data_agm005486229
_cell_length_a     8.52057
_cell_length_b     8.52057
_cell_length_c     8.52057
_cell_angle_alpha  146.34797
_cell_angle_beta   146.34797
_cell_angle_gamma  48.33019
_cell_volume       189.16140
_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 0.37088 0.37088 0.00000 1.00000
  Ca2 Ca 0.62912 0.62912 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Zn3 Zn 0.17357 0.17357 0.00000 1.00000
  Zn4 Zn 0.82643 0.82643 0.00000 1.00000
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