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KMgCd

Alexandria ALEX

Alex-ID: agm005644177 · Space group: R-3m (#166)

Basic Information

Formula
KMgCd
Alex-ID
agm005644177
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
217.39
ų
Cell a
5.0543
Å
Cell b
5.0466
Å
Cell c
10.2579
Å
α angle
76.15
°
β angle
75.74
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgCd
K
2.00 · 33.3%
Mg
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0919
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-7.1128
eV
Raw total energy
-7.1128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
3.3734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_678_spg160

Decomposition

MgCd K

Computed at

2023-06-17 20:06:14.055407

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: agm005644177).

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 agm005644177
data_agm005644177
_cell_length_a     5.05434
_cell_length_b     5.04660
_cell_length_c     10.25791
_cell_angle_alpha  76.14645
_cell_angle_beta   75.73760
_cell_angle_gamma  59.94929
_cell_volume       217.38874
_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 0.21835 0.72154 0.84175 1.00000
  K2 K 0.78165 0.27846 0.15825 1.00000
  Mg1 Mg 0.35327 0.85322 0.44024 1.00000
  Mg2 Mg 0.64673 0.14678 0.55976 1.00000
  Cd1 Cd 0.95147 0.45132 0.64574 1.00000
  Cd2 Cd 0.04853 0.54868 0.35426 1.00000
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