Navigation

HEAS Data Platform · Materials Science Database

KCa3

Alexandria ALEX

Alex-ID: agm005495149 · Space group: I4/mmm (#139)

Basic Information

Formula
KCa3
Alex-ID
agm005495149
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
375.86
ų
Cell a
12.0680
Å
Cell b
12.0680
Å
Cell c
12.0680
Å
α angle
152.43
°
β angle
152.43
°
γ angle
39.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa3
K
2.00 · 25.0%
Ca
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1662
eV/atom
Formation energy
0.1662
eV/atom
Corrected total energy
-12.8872
eV
Raw total energy
-12.8872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
8.9175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Ca K

Computed at

2023-03-19 00:15:21.259628

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: agm005495149).

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 agm005495149
data_agm005495149
_cell_length_a     12.06803
_cell_length_b     12.06803
_cell_length_c     12.06803
_cell_angle_alpha  152.42806
_cell_angle_beta   152.42806
_cell_angle_gamma  39.38852
_cell_volume       375.85768
_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 0.37361 0.37361 0.00000 1.00000
  K2 K 0.62639 0.62639 0.00000 1.00000
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.75000 0.25000 0.50000 1.00000
  Ca4 Ca 0.25000 0.75000 0.50000 1.00000
  Ca5 Ca 0.12393 0.12393 0.00000 1.00000
  Ca6 Ca 0.87607 0.87607 0.00000 1.00000
Get direct link