Navigation

HEAS Data Platform · Materials Science Database

Ca8Mg3Zn2

Alexandria ALEX

Alex-ID: agm005646038 · Space group: Cmmm (#65)

Basic Information

Formula
Ca8Mg3Zn2
Alex-ID
agm005646038
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
431.02
ų
Cell a
5.7244
Å
Cell b
8.9041
Å
Cell c
9.5566
Å
α angle
117.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8Mg3Zn2
Ca
8.00 · 61.5%
Mg
3.00 · 23.1%
Zn
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.0153
eV/atom
Corrected total energy
-23.5551
eV
Raw total energy
-23.5551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
14.0091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_145_spg65

Decomposition

Ca5Zn3 CaMg2 Ca

Computed at

2023-06-16 00:27:50.590415

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: agm005646038).

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 agm005646038
data_agm005646038
_cell_length_a     5.72435
_cell_length_b     8.90414
_cell_length_c     9.55660
_cell_angle_alpha  117.76614
_cell_angle_beta   90.00035
_cell_angle_gamma  90.00000
_cell_volume       431.01715
_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 0.00001 0.69091 0.38181 1.00000
  Ca2 Ca 0.99999 0.30909 0.61819 1.00000
  Ca3 Ca 0.00000 0.10762 0.21524 1.00000
  Ca4 Ca 1.00000 0.89238 0.78476 1.00000
  Ca5 Ca 0.50000 0.59200 0.75247 1.00000
  Ca6 Ca 0.50000 0.16047 0.75247 1.00000
  Ca7 Ca 0.50000 0.83953 0.24753 1.00000
  Ca8 Ca 0.50000 0.40800 0.24753 1.00000
  Mg1 Mg 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 1.00000 0.32753 0.00000 1.00000
  Mg3 Mg 0.00000 0.67247 1.00000 1.00000
  Zn1 Zn 0.50000 0.22459 0.44918 1.00000
  Zn2 Zn 0.50000 0.77541 0.55082 1.00000
Get direct link