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KMg(CdIn2)2

Alexandria ALEX

Alex-ID: agm004796232 · Space group: R-3m (#166)

Basic Information

Formula
KMg(CdIn2)2
Alex-ID
agm004796232
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
234.80
ų
Cell a
5.0164
Å
Cell b
5.0164
Å
Cell c
11.1567
Å
α angle
77.01
°
β angle
77.01
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg(CdIn2)2
K
1.00 · 12.5%
Mg
1.00 · 12.5%
Cd
2.00 · 25.0%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.0247
eV/atom
Corrected total energy
-15.8205
eV
Raw total energy
-15.8205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1205
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

MgCd3 KIn4 MgCd

Computed at

2022-07-17 03:29:00.551698

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: agm004796232).

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 agm004796232
data_agm004796232
_cell_length_a     5.01637
_cell_length_b     5.01637
_cell_length_c     11.15670
_cell_angle_alpha  77.00805
_cell_angle_beta   77.00805
_cell_angle_gamma  60.00000
_cell_volume       234.79882
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.76125 0.76125 0.71625 1.00000
  Cd2 Cd 0.23875 0.23875 0.28375 1.00000
  In1 In 0.40254 0.40254 0.79238 1.00000
  In2 In 0.86959 0.86959 0.39124 1.00000
  In3 In 0.13041 0.13041 0.60876 1.00000
  In4 In 0.59746 0.59746 0.20762 1.00000
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