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MgZnCd14

Alexandria ALEX

Alex-ID: agm005809809 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
MgZnCd14
Alex-ID
agm005809809
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
352.51
ų
Cell a
6.1810
Å
Cell b
6.1810
Å
Cell c
10.8658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZnCd14
Mg
1.00 · 6.3%
Zn
1.00 · 6.3%
Cd
14.00 · 87.5%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
0.0036
eV/atom
Corrected total energy
-15.7459
eV
Raw total energy
-15.7459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
3.8580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

MgCd3 Mg4Zn7 Cd

Computed at

2023-07-19 00:04:03.236604

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: agm005809809).

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 agm005809809
data_agm005809809
_cell_length_a     6.18099
_cell_length_b     6.18099
_cell_length_c     10.86580
_cell_angle_alpha  90.00002
_cell_angle_beta   89.99998
_cell_angle_gamma  121.87953
_cell_volume       352.50658
_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 0.05765 0.94235 0.50000 1.00000
  Zn1 Zn 0.56352 0.43648 0.50000 1.00000
  Cd1 Cd 0.18293 0.81707 1.00000 1.00000
  Cd2 Cd 0.68219 0.31781 1.00000 1.00000
  Cd3 Cd 0.06057 0.44129 0.50000 1.00000
  Cd4 Cd 0.18294 0.31682 1.00000 1.00000
  Cd5 Cd 0.55871 0.93943 0.50000 1.00000
  Cd6 Cd 0.68318 0.81706 1.00000 1.00000
  Cd7 Cd 0.37951 0.12361 0.74246 1.00000
  Cd8 Cd 0.37951 0.12361 0.25754 1.00000
  Cd9 Cd 0.87639 0.62049 0.74246 1.00000
  Cd10 Cd 0.87639 0.62049 0.25754 1.00000
  Cd11 Cd 0.37894 0.62106 0.74811 1.00000
  Cd12 Cd 0.37894 0.62106 0.25189 1.00000
  Cd13 Cd 0.87932 0.12068 0.74771 1.00000
  Cd14 Cd 0.87932 0.12068 0.25229 1.00000
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