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Ca(Mg2Zn)2

Alexandria ALEX

Alex-ID: agm005486162 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(Mg2Zn)2
Alex-ID
agm005486162
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
153.03
ų
Cell a
5.9202
Å
Cell b
5.9202
Å
Cell c
5.9202
Å
α angle
103.20
°
β angle
103.20
°
γ angle
122.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Mg2Zn)2
Ca
1.00 · 14.3%
Mg
4.00 · 57.1%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1059
eV/atom
Formation energy
-0.0248
eV/atom
Corrected total energy
-11.1106
eV
Raw total energy
-11.1106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

CaMgZn4 Ca(Mg3Zn)3 CaMg2Zn

Computed at

2023-03-17 23:36:41.339065

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: agm005486162).

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 agm005486162
data_agm005486162
_cell_length_a     5.92016
_cell_length_b     5.92016
_cell_length_c     5.92016
_cell_angle_alpha  103.20336
_cell_angle_beta   103.20336
_cell_angle_gamma  122.90066
_cell_volume       153.02907
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.69634 0.69634 0.39268 1.00000
  Mg2 Mg 0.30366 0.30366 0.60732 1.00000
  Mg3 Mg 0.69634 0.30366 0.00000 1.00000
  Mg4 Mg 0.30366 0.69634 0.00000 1.00000
  Zn1 Zn 0.75000 0.25000 0.50000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
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