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KCaAsO12

Alexandria ALEX

Alex-ID: agm005240980 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
KCaAsO12
Alex-ID
agm005240980
Elements
4
Sites
15
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
254.49
ų
Cell a
9.2264
Å
Cell b
9.2264
Å
Cell c
4.9053
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.45
°

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
0.1478
eV/atom
Formation energy
-1.3167
eV/atom
Corrected total energy
-87.0034
eV
Raw total energy
-78.5759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
5.9496
Total magnetisation
2.9101
μB

Additional Information

Prototype ID

ABCD12_2_spg38

Decomposition

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

Computed at

2023-05-07 04:02:39.341604

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: agm005240980).

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 agm005240980
data_agm005240980
_cell_length_a     9.22644
_cell_length_b     9.22644
_cell_length_c     4.90531
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.45029
_cell_volume       254.49112
_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 0.55406 0.44594 0.50000 1.00000
  Ca1 Ca 0.26287 0.73713 0.50000 1.00000
  As1 As 0.09303 0.90697 0.00000 1.00000
  O1 O 0.16075 0.83925 0.25827 1.00000
  O2 O 0.16075 0.83925 0.74173 1.00000
  O3 O 0.79960 0.71800 0.00000 1.00000
  O4 O 0.28200 0.20040 0.00000 1.00000
  O5 O 0.38635 0.61365 0.12627 1.00000
  O6 O 0.38635 0.61365 0.87373 1.00000
  O7 O 0.04121 0.16623 0.50000 1.00000
  O8 O 0.83377 0.95879 0.50000 1.00000
  O9 O 0.58162 0.98504 0.12842 1.00000
  O10 O 0.01496 0.41838 0.87158 1.00000
  O11 O 0.58162 0.98504 0.87158 1.00000
  O12 O 0.01496 0.41838 0.12842 1.00000
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