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Ca2Mg2Zn

Alexandria ALEX

Alex-ID: agm005407190 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Mg2Zn
Alex-ID
agm005407190
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.82
ų
Cell a
6.5434
Å
Cell b
6.5434
Å
Cell c
6.9300
Å
α angle
65.87
°
β angle
65.87
°
γ angle
32.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg2Zn
Ca
2.00 · 40.0%
Mg
2.00 · 40.0%
Zn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
-0.0064
eV/atom
Corrected total energy
-8.5037
eV
Raw total energy
-8.5037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
3.5810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_469_spg12

Decomposition

CaMg2 CaZn

Computed at

2023-03-17 17:10:06.545492

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: agm005407190).

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 agm005407190
data_agm005407190
_cell_length_a     6.54335
_cell_length_b     6.54335
_cell_length_c     6.93004
_cell_angle_alpha  65.86530
_cell_angle_beta   65.86530
_cell_angle_gamma  32.64918
_cell_volume       144.81885
_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 0.37583 0.37583 0.77949 1.00000
  Ca2 Ca 0.62417 0.62417 0.22051 1.00000
  Mg1 Mg 0.66243 0.66243 0.69651 1.00000
  Mg2 Mg 0.33757 0.33757 0.30349 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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