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KBaCa2

Alexandria ALEX

Alex-ID: agm003900331 · Space group: Cm (#8)

Basic Information

Formula
KBaCa2
Alex-ID
agm003900331
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
210.35
ų
Cell a
7.2172
Å
Cell b
7.2172
Å
Cell c
7.5026
Å
α angle
82.33
°
β angle
82.33
°
γ angle
32.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBaCa2
Ba
1.00 · 25.0%
Ca
2.00 · 50.0%
K
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1274
eV/atom
Formation energy
0.1274
eV/atom
Corrected total energy
-6.5195
eV
Raw total energy
-6.5195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3718
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_6844_spg8

Decomposition

K Ba Ca

Computed at

2023-03-10 20:30:18.713244

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: agm003900331).

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 agm003900331
data_agm003900331
_cell_length_a     7.21718
_cell_length_b     7.21718
_cell_length_c     7.50260
_cell_angle_alpha  82.32991
_cell_angle_beta   82.32991
_cell_angle_gamma  32.92574
_cell_volume       210.34863
_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
  Ba1 Ba 0.25404 0.25404 0.23898 1.00000
  Ca1 Ca 0.00558 0.00558 0.98884 1.00000
  Ca2 Ca 0.74473 0.74473 0.76520 1.00000
  K1 K 0.49565 0.49565 0.50698 1.00000
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