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Ca2Mg2Zn3

Alexandria ALEX

Alex-ID: agm005486171 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca2Mg2Zn3
Alex-ID
agm005486171
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
166.38
ų
Cell a
14.7752
Å
Cell b
14.7752
Å
Cell c
3.3439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg2Zn3
Ca
2.00 · 28.6%
Mg
2.00 · 28.6%
Zn
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1905
eV/atom
Formation energy
-0.0325
eV/atom
Corrected total energy
-11.2556
eV
Raw total energy
-11.2556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0742
eV
DOS at Fermi level
2.6374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_139_spg65

Decomposition

CaZn2 CaMg2Zn

Computed at

2023-03-17 23:29:36.079048

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: agm005486171).

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 agm005486171
data_agm005486171
_cell_length_a     14.77522
_cell_length_b     14.77522
_cell_length_c     3.34387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.82521
_cell_volume       166.38120
_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 0.11970 0.88030 0.00000 1.00000
  Ca2 Ca 0.88030 0.11970 0.00000 1.00000
  Mg1 Mg 0.29276 0.70724 0.50000 1.00000
  Mg2 Mg 0.70724 0.29276 0.50000 1.00000
  Zn1 Zn 0.44941 0.55059 0.50000 1.00000
  Zn2 Zn 0.55059 0.44941 0.50000 1.00000
  Zn3 Zn 0.00000 0.00000 0.00000 1.00000
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