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K2Ba3CaO12

Alexandria ALEX

Alex-ID: agm030211448 · Space group: P1 (#1)

Basic Information

Formula
K2Ba3CaO12
Alex-ID
agm030211448
Elements
4
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
334.45
ų
Cell a
7.1499
Å
Cell b
7.5542
Å
Cell c
7.6426
Å
α angle
90.18
°
β angle
116.25
°
γ angle
112.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ba3CaO12
K
2.00 · 11.1%
Ba
3.00 · 16.7%
Ca
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-1.9244
eV/atom
Corrected total energy
-104.1123
eV
Raw total energy
-95.6848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0464
eV
DOS at Fermi level
10.4015
Total magnetisation
2.1187
μB

Additional Information

Prototype ID

AB2C3D12_556_spg2

Decomposition

BaO4 Ba2CaO6 KBaO4 CaO

Computed at

2025-03-12 04:53:38

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: agm030211448).

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 agm030211448
data_agm030211448
_cell_length_a     7.14990
_cell_length_b     7.55417
_cell_length_c     7.64259
_cell_angle_alpha  90.18328
_cell_angle_beta   116.24539
_cell_angle_gamma  112.53568
_cell_volume       334.45080
_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 0.40475 0.56022 0.69661 1.00000
  K2 K 0.11344 0.66368 0.03809 1.00000
  Ba1 Ba 0.79210 0.63667 0.38319 1.00000
  Ba2 Ba 0.40760 0.11504 0.46553 1.00000
  Ba3 Ba 0.00223 0.10182 0.88015 1.00000
  Ca1 Ca 0.82049 0.11197 0.26892 1.00000
  O1 O 0.56662 0.86378 0.35637 1.00000
  O2 O 0.09963 0.36134 0.21433 1.00000
  O3 O 0.14397 0.97528 0.64829 1.00000
  O4 O 0.43798 0.10344 0.10181 1.00000
  O5 O 0.72809 0.47409 0.68264 1.00000
  O6 O 0.72581 0.85845 0.02766 1.00000
  O7 O 0.01097 0.45255 0.30364 1.00000
  O8 O 0.59925 0.85572 0.55544 1.00000
  O9 O 0.45395 0.29115 0.15025 1.00000
  O10 O 0.13006 0.15726 0.59570 1.00000
  O11 O 0.96936 0.90454 0.18320 1.00000
  O12 O 0.87169 0.38691 0.66317 1.00000
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