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K(Ca2Cu)4

Alexandria ALEX

Alex-ID: agm097682279 · Space group: Pm (#6)

Basic Information

Formula
K(Ca2Cu)4
Alex-ID
agm097682279
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
420.21
ų
Cell a
3.8967
Å
Cell b
10.1238
Å
Cell c
10.9202
Å
α angle
77.27
°
β angle
89.97
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(Ca2Cu)4
K
1.00 · 7.7%
Ca
8.00 · 61.5%
Cu
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0896
eV/atom
Formation energy
0.0044
eV/atom
Corrected total energy
-33.7013
eV
Raw total energy
-33.7013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_841_spg6

Decomposition

Ca2Cu K

Computed at

2025-06-16 09:33:57

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: agm097682279).

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 agm097682279
data_agm097682279
_cell_length_a     3.89674
_cell_length_b     10.12376
_cell_length_c     10.92017
_cell_angle_alpha  77.26969
_cell_angle_beta   89.96575
_cell_angle_gamma  89.97564
_cell_volume       420.20666
_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 0.19984 0.10868 0.93268 1.00000
  Ca1 Ca 0.69152 0.09806 0.28651 1.00000
  Ca2 Ca 0.69294 0.76991 0.06784 1.00000
  Ca3 Ca 0.19226 0.50554 0.67308 1.00000
  Ca4 Ca 0.19017 0.17803 0.56625 1.00000
  Ca5 Ca 0.69156 0.71839 0.40924 1.00000
  Ca6 Ca 0.19208 0.45689 0.28319 1.00000
  Ca7 Ca 0.69358 0.44730 0.98040 1.00000
  Ca8 Ca 0.69250 0.83650 0.70450 1.00000
  Cu1 Cu 0.19069 0.88526 0.24055 1.00000
  Cu2 Cu 0.19192 0.66613 0.89043 1.00000
  Cu3 Cu 0.69032 0.40950 0.49709 1.00000
  Cu4 Cu 0.19062 0.91981 0.46823 1.00000
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