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Ca(MgCd2)4

Alexandria ALEX

Alex-ID: agm003671908 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(MgCd2)4
Alex-ID
agm003671908
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
299.62
ų
Cell a
6.0611
Å
Cell b
7.6563
Å
Cell c
7.6563
Å
α angle
80.99
°
β angle
66.68
°
γ angle
66.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(MgCd2)4
Ca
1.00 · 7.7%
Mg
4.00 · 30.8%
Cd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
-0.1410
eV/atom
Corrected total energy
-17.6021
eV
Raw total energy
-17.6021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8474
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_67_spg139

Decomposition

CaCd6 MgCd Ca(MgCd2)2

Computed at

2022-04-20 22:11:25.059646

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: agm003671908).

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 agm003671908
data_agm003671908
_cell_length_a     6.06107
_cell_length_b     7.65626
_cell_length_c     7.65626
_cell_angle_alpha  80.98595
_cell_angle_beta   66.68262
_cell_angle_gamma  66.68262
_cell_volume       299.62438
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.34628 0.65372 1.00000
  Cd2 Cd 0.00000 0.65372 0.34628 1.00000
  Cd3 Cd 0.34628 0.65372 0.65372 1.00000
  Cd4 Cd 0.65372 0.34628 0.34628 1.00000
  Cd5 Cd 0.50000 0.78377 0.21623 1.00000
  Cd6 Cd 0.50000 0.21623 0.78377 1.00000
  Cd7 Cd 0.28377 0.21623 0.21623 1.00000
  Cd8 Cd 0.71623 0.78377 0.78377 1.00000
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