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K3BaAsCO7

Alexandria ALEX

Alex-ID: agm010975427 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K3BaAsCO7
Alex-ID
agm010975427
Elements
5
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
482.80
ų
Cell a
8.0297
Å
Cell b
5.7761
Å
Cell c
10.4113
Å
α angle
88.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3BaAsCO7
K
6.00 · 23.1%
Ba
2.00 · 7.7%
As
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-2.3019
eV/atom
Corrected total energy
-167.4699
eV
Raw total energy
-157.6379
eV

Electronic Structure

Indirect band gap
3.3587
eV
Direct band gap
3.3587
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABCD3E7_14_spg2

Decomposition

K2CO3 KBaAsO4

Computed at

2024-09-13 11:13:20.454865

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: agm010975427).

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 agm010975427
data_agm010975427
_cell_length_a     8.02973
_cell_length_b     5.77612
_cell_length_c     10.41129
_cell_angle_alpha  88.96865
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       482.80478
_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 0.25000 0.24165 0.08020 1.00000
  K2 K 0.00071 0.75168 0.23792 1.00000
  K3 K 0.49929 0.75168 0.23792 1.00000
  K4 K 0.50071 0.24832 0.76208 1.00000
  K5 K 0.99929 0.24832 0.76208 1.00000
  K6 K 0.75000 0.75835 0.91980 1.00000
  Ba1 Ba 0.75000 0.23151 0.38022 1.00000
  Ba2 Ba 0.25000 0.76849 0.61978 1.00000
  As1 As 0.25000 0.30099 0.40167 1.00000
  As2 As 0.75000 0.69901 0.59833 1.00000
  C1 C 0.75000 0.25251 0.06872 1.00000
  C2 C 0.25000 0.74749 0.93128 1.00000
  O1 O 0.25000 0.73637 0.05625 1.00000
  O2 O 0.75000 0.05097 0.12824 1.00000
  O3 O 0.75000 0.44302 0.13529 1.00000
  O4 O 0.07612 0.19519 0.32485 1.00000
  O5 O 0.42388 0.19519 0.32485 1.00000
  O6 O 0.25000 0.59910 0.38628 1.00000
  O7 O 0.75000 0.76287 0.43429 1.00000
  O8 O 0.25000 0.23713 0.56571 1.00000
  O9 O 0.75000 0.40090 0.61372 1.00000
  O10 O 0.57612 0.80481 0.67515 1.00000
  O11 O 0.92388 0.80481 0.67515 1.00000
  O12 O 0.25000 0.55698 0.86471 1.00000
  O13 O 0.25000 0.94903 0.87176 1.00000
  O14 O 0.75000 0.26363 0.94375 1.00000
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