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CaMg2Zn3

Alexandria ALEX

Alex-ID: agm005508696 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CaMg2Zn3
Alex-ID
agm005508696
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
260.34
ų
Cell a
5.3669
Å
Cell b
5.3669
Å
Cell c
10.4366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMg2Zn3
Mg
4.00 · 33.3%
Zn
6.00 · 50.0%
Ca
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
0.0002
eV/atom
Corrected total energy
-18.0498
eV
Raw total energy
-18.0498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.3099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_159_spg194

Decomposition

CaMgZn4 Ca(Mg3Zn)3 CaMg2Zn

Computed at

2023-04-13 14:24:59

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: agm005508696).

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 agm005508696
data_agm005508696
_cell_length_a     5.36688
_cell_length_b     5.36688
_cell_length_c     10.43662
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.33612
_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 0.66667 0.33333 0.10279 1.00000
  Mg2 Mg 0.33333 0.66667 0.60279 1.00000
  Mg3 Mg 0.33333 0.66667 0.89721 1.00000
  Mg4 Mg 0.66667 0.33333 0.39721 1.00000
  Zn1 Zn 0.65492 0.82744 0.25000 1.00000
  Zn2 Zn 0.17252 0.82744 0.25000 1.00000
  Zn3 Zn 0.17252 0.34505 0.25000 1.00000
  Zn4 Zn 0.34508 0.17256 0.75000 1.00000
  Zn5 Zn 0.82748 0.17256 0.75000 1.00000
  Zn6 Zn 0.82748 0.65495 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
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