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KBaCa

Alexandria ALEX

Alex-ID: agm005659890 · Space group: P-3m1 (#164)

Basic Information

Formula
KBaCa
Alex-ID
agm005659890
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
345.66
ų
Cell a
6.7770
Å
Cell b
6.7767
Å
Cell c
8.6910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaCa
K
2.00 · 33.3%
Ba
2.00 · 33.3%
Ca
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
0.1120
eV/atom
Corrected total energy
-9.3822
eV
Raw total energy
-9.3822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
7.1154
Total magnetisation
0.6541
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

K Ba Ca

Computed at

2023-06-17 18:26:04.335337

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: agm005659890).

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 agm005659890
data_agm005659890
_cell_length_a     6.77695
_cell_length_b     6.77669
_cell_length_c     8.69101
_cell_angle_alpha  90.00440
_cell_angle_beta   90.00034
_cell_angle_gamma  59.99850
_cell_volume       345.65784
_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 0.62855 0.97886 0.76080 1.00000
  K2 K 0.96187 0.31220 0.82080 1.00000
  Ba1 Ba 0.29543 0.64524 0.52138 1.00000
  Ba2 Ba 0.29544 0.64522 0.06010 1.00000
  Ca1 Ca 0.62894 0.97839 0.27074 1.00000
  Ca2 Ca 0.96223 0.31177 0.31088 1.00000
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