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Ca2Mg(ZnCd4)3

Alexandria ALEX

Alex-ID: agm004499042 · Space group: R-3m (#166)

Basic Information

Formula
Ca2Mg(ZnCd4)3
Alex-ID
agm004499042
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
431.62
ų
Cell a
7.5867
Å
Cell b
7.5867
Å
Cell c
7.5867
Å
α angle
84.81
°
β angle
84.81
°
γ angle
84.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Mg(ZnCd4)3
Ca
2.00 · 11.1%
Mg
1.00 · 5.6%
Zn
3.00 · 16.7%
Cd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1626
eV/atom
Formation energy
-0.0079
eV/atom
Corrected total energy
-20.6575
eV
Raw total energy
-20.6575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_103_spg166

Decomposition

CaZn11 CaCd6 MgCd3 Mg4Zn7

Computed at

2022-06-20 10:46:49.470377

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: agm004499042).

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 agm004499042
data_agm004499042
_cell_length_a     7.58674
_cell_length_b     7.58674
_cell_length_c     7.58674
_cell_angle_alpha  84.81272
_cell_angle_beta   84.81272
_cell_angle_gamma  84.81272
_cell_volume       431.62163
_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 0.73825 0.73825 0.73825 1.00000
  Ca2 Ca 0.26175 0.26175 0.26175 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.41678 0.41678 0.85754 1.00000
  Cd2 Cd 0.80722 0.80722 0.30362 1.00000
  Cd3 Cd 0.30362 0.80722 0.80722 1.00000
  Cd4 Cd 0.85754 0.41678 0.41678 1.00000
  Cd5 Cd 0.80722 0.30362 0.80722 1.00000
  Cd6 Cd 0.41678 0.85754 0.41678 1.00000
  Cd7 Cd 0.58322 0.58322 0.14246 1.00000
  Cd8 Cd 0.19278 0.19278 0.69638 1.00000
  Cd9 Cd 0.69638 0.19278 0.19278 1.00000
  Cd10 Cd 0.14246 0.58322 0.58322 1.00000
  Cd11 Cd 0.19278 0.69638 0.19278 1.00000
  Cd12 Cd 0.58322 0.14246 0.58322 1.00000
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