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Ca2Mg3Zn2

Alexandria ALEX

Alex-ID: agm005486166 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2Mg3Zn2
Alex-ID
agm005486166
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
171.72
ų
Cell a
14.5518
Å
Cell b
14.5518
Å
Cell c
3.4317
Å
α angle
90.00
°
β angle
90.00
°
γ angle
166.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg3Zn2
Ca
2.00 · 28.6%
Mg
3.00 · 42.9%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0904
eV/atom
Formation energy
-0.0986
eV/atom
Corrected total energy
-12.0346
eV
Raw total energy
-12.0346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0673
eV
DOS at Fermi level
2.6806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_139_spg65

Decomposition

CaMgZn CaMg2Zn

Computed at

2023-03-17 23:41:23.997506

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: agm005486166).

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 agm005486166
data_agm005486166
_cell_length_a     14.55178
_cell_length_b     14.55178
_cell_length_c     3.43171
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  166.33165
_cell_volume       171.71542
_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 0.30993 0.69007 0.50000 1.00000
  Ca2 Ca 0.69007 0.30993 0.50000 1.00000
  Mg1 Mg 0.43146 0.56854 0.50000 1.00000
  Mg2 Mg 0.56854 0.43146 0.50000 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.12241 0.87759 0.00000 1.00000
  Zn2 Zn 0.87759 0.12241 0.00000 1.00000
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