Navigation

HEAS Data Platform · Materials Science Database

Ca2Mg5Zn12

Alexandria ALEX

Alex-ID: agm005679682 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Mg5Zn12
Alex-ID
agm005679682
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
353.16
ų
Cell a
7.1293
Å
Cell b
7.1293
Å
Cell c
7.1293
Å
α angle
82.21
°
β angle
82.21
°
γ angle
82.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg5Zn12
Ca
2.00 · 10.5%
Mg
5.00 · 26.3%
Zn
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.1342
eV/atom
Corrected total energy
-29.8651
eV
Raw total energy
-29.8651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1535
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Mg2Zn MgZn CaMgZn5

Computed at

2023-06-25 22:59:39.781186

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: agm005679682).

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 agm005679682
data_agm005679682
_cell_length_a     7.12934
_cell_length_b     7.12934
_cell_length_c     7.12934
_cell_angle_alpha  82.20658
_cell_angle_beta   82.20659
_cell_angle_gamma  82.20658
_cell_volume       353.15873
_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 0.65570 0.65570 0.65570 1.00000
  Ca2 Ca 0.34430 0.34430 0.34430 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.89929 0.89929 0.89929 1.00000
  Mg5 Mg 0.10071 0.10071 0.10071 1.00000
  Zn1 Zn 0.29593 0.70407 0.00000 1.00000
  Zn2 Zn 0.70407 1.00000 0.29593 1.00000
  Zn3 Zn 1.00000 0.29593 0.70407 1.00000
  Zn4 Zn 0.70407 0.29593 1.00000 1.00000
  Zn5 Zn 0.29593 0.00000 0.70407 1.00000
  Zn6 Zn 0.00000 0.70407 0.29593 1.00000
  Zn7 Zn 0.35743 0.35743 0.83349 1.00000
  Zn8 Zn 0.35743 0.83349 0.35743 1.00000
  Zn9 Zn 0.83349 0.35743 0.35743 1.00000
  Zn10 Zn 0.64257 0.16651 0.64257 1.00000
  Zn11 Zn 0.64257 0.64257 0.16651 1.00000
  Zn12 Zn 0.16651 0.64257 0.64257 1.00000
Get direct link