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K4Ca5

Alexandria ALEX

Alex-ID: agm005503059 · Space group: I4/mmm (#139)

Basic Information

Formula
K4Ca5
Alex-ID
agm005503059
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
459.52
ų
Cell a
10.3246
Å
Cell b
10.3246
Å
Cell c
10.3246
Å
α angle
92.76
°
β angle
92.76
°
γ angle
154.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Ca5
K
4.00 · 44.4%
Ca
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1617
eV/atom
Formation energy
0.1617
eV/atom
Corrected total energy
-12.9640
eV
Raw total energy
-12.9640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
7.7777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_12_spg139

Decomposition

Ca K

Computed at

2023-03-19 13:23:26.735026

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: agm005503059).

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 agm005503059
data_agm005503059
_cell_length_a     10.32460
_cell_length_b     10.32460
_cell_length_c     10.32460
_cell_angle_alpha  92.75687
_cell_angle_beta   92.75687
_cell_angle_gamma  154.66272
_cell_volume       459.51996
_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 0.32824 0.00000 0.32824 1.00000
  K2 K 0.67176 0.00000 0.67176 1.00000
  K3 K 0.00000 0.67176 0.67176 1.00000
  K4 K 0.00000 0.32824 0.32824 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.33937 0.66063 0.00000 1.00000
  Ca3 Ca 0.66063 0.33937 0.00000 1.00000
  Ca4 Ca 0.66063 0.66063 0.32126 1.00000
  Ca5 Ca 0.33937 0.33937 0.67874 1.00000
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