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HEAS Data Platform · Materials Science Database

Ca2Mg2Zn

Alexandria ALEX

Alex-ID: agm005507341 · Space group: C2/c (#15)

Basic Information

Formula
Ca2Mg2Zn
Alex-ID
agm005507341
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.76
ų
Cell a
7.1056
Å
Cell b
7.1056
Å
Cell c
7.1855
Å
α angle
74.94
°
β angle
74.94
°
γ angle
56.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg2Zn
Ca
4.00 · 40.0%
Mg
4.00 · 40.0%
Zn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1183
eV/atom
Formation energy
-0.0487
eV/atom
Corrected total energy
-17.4302
eV
Raw total energy
-17.4302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
5.8705
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1329_spg15

Decomposition

CaMg2 CaZn

Computed at

2023-03-20 07:06:59.360161

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: agm005507341).

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 agm005507341
data_agm005507341
_cell_length_a     7.10555
_cell_length_b     7.10555
_cell_length_c     7.18549
_cell_angle_alpha  74.94365
_cell_angle_beta   74.94365
_cell_angle_gamma  56.71474
_cell_volume       289.75741
_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 0.56746 0.70969 0.00468 1.00000
  Ca2 Ca 0.29031 0.43254 0.49532 1.00000
  Ca3 Ca 0.43254 0.29031 0.99532 1.00000
  Ca4 Ca 0.70969 0.56746 0.50468 1.00000
  Mg1 Mg 0.96491 0.80967 0.12965 1.00000
  Mg2 Mg 0.19033 0.03509 0.37035 1.00000
  Mg3 Mg 0.03509 0.19033 0.87035 1.00000
  Mg4 Mg 0.80967 0.96491 0.62965 1.00000
  Zn1 Zn 0.23572 0.76428 0.75000 1.00000
  Zn2 Zn 0.76428 0.23572 0.25000 1.00000
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