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KCaAsO12

Alexandria ALEX

Alex-ID: agm005282428 · Space group: Amm2 (#38)

Basic Information

Formula
KCaAsO12
Alex-ID
agm005282428
Elements
4
Sites
15
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
229.52
ų
Cell a
8.8479
Å
Cell b
8.8479
Å
Cell c
3.9810
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaAsO12
K
1.00 · 6.7%
Ca
1.00 · 6.7%
As
1.00 · 6.7%
O
12.00 · 80.0%

Energy & Stability

Energy above hull
0.4686
eV/atom
Formation energy
-0.9959
eV/atom
Corrected total energy
-82.1911
eV
Raw total energy
-73.7636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4417
Total magnetisation
5.0297
μB

Additional Information

Prototype ID

ABCD12_7_spg38

Decomposition

K2CaAs2O7 KCa10(AsO4)7 Ca(AsO3)2 KO12

Computed at

2024-10-14 10:01:27

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: agm005282428).

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 agm005282428
data_agm005282428
_cell_length_a     8.84786
_cell_length_b     8.84786
_cell_length_c     3.98105
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.56829
_cell_volume       229.52483
_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 0.21916 0.78084 0.50000 1.00000
  Ca1 Ca 0.63668 0.36332 0.50000 1.00000
  As1 As 0.01520 0.98480 0.00000 1.00000
  O1 O 0.93206 0.06794 0.70667 1.00000
  O2 O 0.93206 0.06794 0.29333 1.00000
  O3 O 0.87191 0.72057 0.00000 1.00000
  O4 O 0.27943 0.12809 0.00000 1.00000
  O5 O 0.40636 0.59364 0.84513 1.00000
  O6 O 0.40636 0.59364 0.15487 1.00000
  O7 O 0.29403 0.12839 0.50000 1.00000
  O8 O 0.87161 0.70597 0.50000 1.00000
  O9 O 0.92265 0.43204 0.83869 1.00000
  O10 O 0.56796 0.07735 0.16131 1.00000
  O11 O 0.92265 0.43204 0.16131 1.00000
  O12 O 0.56796 0.07735 0.83869 1.00000
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