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KMg6Cu

Alexandria ALEX

Alex-ID: agm005282032 · Space group: Amm2 (#38)

Basic Information

Formula
KMg6Cu
Alex-ID
agm005282032
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
208.99
ų
Cell a
7.5354
Å
Cell b
7.5354
Å
Cell c
4.8950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg6Cu
K
1.00 · 12.5%
Mg
6.00 · 75.0%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2448
eV/atom
Formation energy
0.2051
eV/atom
Corrected total energy
-13.1891
eV
Raw total energy
-13.1891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
4.3109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_548_spg38

Decomposition

Mg2Cu K Mg

Computed at

2023-05-07 07:21:19.884090

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: agm005282032).

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 agm005282032
data_agm005282032
_cell_length_a     7.53542
_cell_length_b     7.53542
_cell_length_c     4.89497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.24531
_cell_volume       208.98841
_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 0.29667 0.70333 0.50000 1.00000
  Mg1 Mg 0.80025 0.67404 0.50000 1.00000
  Mg2 Mg 0.32596 0.19975 0.50000 1.00000
  Mg3 Mg 0.68431 0.83818 0.00000 1.00000
  Mg4 Mg 0.16182 0.31569 0.00000 1.00000
  Mg5 Mg 0.69552 0.30448 0.00000 1.00000
  Mg6 Mg 0.12601 0.87399 0.00000 1.00000
  Cu1 Cu 0.90945 0.09055 0.50000 1.00000
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