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Ca4Mg2Zn

Alexandria ALEX

Alex-ID: agm005486165 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca4Mg2Zn
Alex-ID
agm005486165
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
307.36
ų
Cell a
8.2100
Å
Cell b
8.2100
Å
Cell c
8.2100
Å
α angle
95.39
°
β angle
95.39
°
γ angle
144.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Mg2Zn
Ca
4.00 · 57.1%
Mg
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.6016
eV/atom
Formation energy
0.4787
eV/atom
Corrected total energy
-9.1249
eV
Raw total energy
-9.1249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.9602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_558_spg139

Decomposition

Ca5Zn3 CaMg2 Ca

Computed at

2023-03-17 23:28:52.992229

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: agm005486165).

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 agm005486165
data_agm005486165
_cell_length_a     8.21003
_cell_length_b     8.21003
_cell_length_c     8.21003
_cell_angle_alpha  95.39057
_cell_angle_beta   95.39057
_cell_angle_gamma  144.30272
_cell_volume       307.36458
_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 0.50000 0.27313 0.77313 1.00000
  Ca2 Ca 0.50000 0.72687 0.22687 1.00000
  Ca3 Ca 0.27313 0.50000 0.77313 1.00000
  Ca4 Ca 0.72687 0.50000 0.22687 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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