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HEAS Data Platform · Materials Science Database

CaMg2Zn

Alexandria ALEX

Alex-ID: agm005492229 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CaMg2Zn
Alex-ID
agm005492229
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
215.96
ų
Cell a
6.6359
Å
Cell b
6.6359
Å
Cell c
4.9869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg2Zn
Ca
2.00 · 25.0%
Mg
4.00 · 50.0%
Zn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2225
eV/atom
Formation energy
0.0499
eV/atom
Corrected total energy
-12.5398
eV
Raw total energy
-12.5398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0563
eV
DOS at Fermi level
5.2432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7343_spg63

Decomposition

CaMg2Zn

Computed at

2023-03-19 01:08:50.299573

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: agm005492229).

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 agm005492229
data_agm005492229
_cell_length_a     6.63592
_cell_length_b     6.63592
_cell_length_c     4.98685
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.44955
_cell_volume       215.95597
_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 0.33901 0.33901 0.75000 1.00000
  Ca2 Ca 0.66099 0.66099 0.25000 1.00000
  Mg1 Mg 0.36737 0.85425 0.75000 1.00000
  Mg2 Mg 0.63263 0.14575 0.25000 1.00000
  Mg3 Mg 0.85425 0.36737 0.75000 1.00000
  Mg4 Mg 0.14575 0.63263 0.25000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
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