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Ca2Mg7Zn3

Alexandria ALEX

Alex-ID: agm005509765 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Mg7Zn3
Alex-ID
agm005509765
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
340.59
ų
Cell a
12.1462
Å
Cell b
12.1462
Å
Cell c
12.1462
Å
α angle
27.65
°
β angle
27.65
°
γ angle
27.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg7Zn3
Mg
7.00 · 58.3%
Zn
3.00 · 25.0%
Ca
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3345
eV/atom
Formation energy
0.2007
eV/atom
Corrected total energy
-16.5930
eV
Raw total energy
-16.5930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0458
eV
DOS at Fermi level
6.3176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_154_spg166

Decomposition

CaMgZn4 Ca(Mg3Zn)3 CaMg2Zn

Computed at

2023-04-16 19:21:53

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: agm005509765).

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 agm005509765
data_agm005509765
_cell_length_a     12.14622
_cell_length_b     12.14622
_cell_length_c     12.14622
_cell_angle_alpha  27.64562
_cell_angle_beta   27.64562
_cell_angle_gamma  27.64562
_cell_volume       340.58787
_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
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.40974 0.40974 0.90851 1.00000
  Mg3 Mg 0.40974 0.90851 0.40974 1.00000
  Mg4 Mg 0.90851 0.40974 0.40974 1.00000
  Mg5 Mg 0.59026 0.59026 0.09149 1.00000
  Mg6 Mg 0.09149 0.59026 0.59026 1.00000
  Mg7 Mg 0.59026 0.09149 0.59026 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.92739 0.92739 0.92739 1.00000
  Zn3 Zn 0.07261 0.07261 0.07261 1.00000
  Ca1 Ca 0.67008 0.67008 0.67008 1.00000
  Ca2 Ca 0.32992 0.32992 0.32992 1.00000
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