Navigation

HEAS Data Platform · Materials Science Database

Ca2Mg3Zn2

Alexandria ALEX

Alex-ID: agm005516640 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Mg3Zn2
Alex-ID
agm005516640
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.40
ų
Cell a
8.3238
Å
Cell b
8.3238
Å
Cell c
15.8475
Å
α angle
51.86
°
β angle
51.86
°
γ angle
24.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg3Zn2
Mg
6.00 · 42.9%
Zn
4.00 · 28.6%
Ca
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-0.0343
eV/atom
Corrected total energy
-23.1696
eV
Raw total energy
-23.1696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0846
eV
DOS at Fermi level
6.9080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_181_spg12

Decomposition

CaMgZn CaMg2Zn

Computed at

2023-06-11 12:36:22

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: agm005516640).

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 agm005516640
data_agm005516640
_cell_length_a     8.32383
_cell_length_b     8.32383
_cell_length_c     15.84755
_cell_angle_alpha  51.86221
_cell_angle_beta   51.86221
_cell_angle_gamma  24.61503
_cell_volume       354.39747
_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
  Mg1 Mg 0.88041 0.88041 0.10636 1.00000
  Mg2 Mg 0.11959 0.11959 0.89364 1.00000
  Mg3 Mg 0.79435 0.79435 0.89695 1.00000
  Mg4 Mg 0.20565 0.20565 0.10305 1.00000
  Mg5 Mg 0.67952 0.67952 0.48281 1.00000
  Mg6 Mg 0.32048 0.32048 0.51719 1.00000
  Zn1 Zn 0.72425 0.72425 0.70801 1.00000
  Zn2 Zn 0.27575 0.27575 0.29199 1.00000
  Zn3 Zn 0.56759 0.56759 0.06860 1.00000
  Zn4 Zn 0.43241 0.43241 0.93140 1.00000
  Ca1 Ca 0.94016 0.94016 0.27656 1.00000
  Ca2 Ca 0.05984 0.05984 0.72344 1.00000
  Ca3 Ca 0.59644 0.59644 0.34144 1.00000
  Ca4 Ca 0.40356 0.40356 0.65856 1.00000
Get direct link