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K3CaAsCO7

Alexandria ALEX

Alex-ID: agm010975929 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
K3CaAsCO7
Alex-ID
agm010975929
Elements
5
Sites
26
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
437.90
ų
Cell a
7.5171
Å
Cell b
5.7945
Å
Cell c
10.0540
Å
α angle
89.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CaAsCO7
K
6.00 · 23.1%
Ca
2.00 · 7.7%
As
2.00 · 7.7%
C
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3368
eV/atom
Corrected total energy
-168.5351
eV
Raw total energy
-158.7030
eV

Electronic Structure

Indirect band gap
3.6773
eV
Direct band gap
3.6834
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABCD3E7_18_spg11

Decomposition

K3CaAsCO7

Computed at

2024-08-25 16:29:15.348000

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: agm010975929).

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 agm010975929
data_agm010975929
_cell_length_a     7.51712
_cell_length_b     5.79450
_cell_length_c     10.05398
_cell_angle_alpha  89.35590
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.90350
_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 0.24204 0.07516 1.00000
  K2 K 0.00664 0.74573 0.25623 1.00000
  K3 K 0.49336 0.74573 0.25623 1.00000
  K4 K 0.50664 0.25427 0.74377 1.00000
  K5 K 0.99336 0.25427 0.74377 1.00000
  K6 K 0.75000 0.75796 0.92484 1.00000
  Ca1 Ca 0.75000 0.22191 0.35947 1.00000
  Ca2 Ca 0.25000 0.77809 0.64053 1.00000
  As1 As 0.25000 0.29428 0.41441 1.00000
  As2 As 0.75000 0.70572 0.58559 1.00000
  C1 C 0.75000 0.25525 0.07457 1.00000
  C2 C 0.25000 0.74475 0.92543 1.00000
  O1 O 0.25000 0.73335 0.05445 1.00000
  O2 O 0.75000 0.05492 0.13609 1.00000
  O3 O 0.75000 0.44343 0.14560 1.00000
  O4 O 0.06486 0.22694 0.32067 1.00000
  O5 O 0.43514 0.22694 0.32067 1.00000
  O6 O 0.25000 0.58859 0.44131 1.00000
  O7 O 0.75000 0.84500 0.43343 1.00000
  O8 O 0.25000 0.15500 0.56657 1.00000
  O9 O 0.75000 0.41141 0.55869 1.00000
  O10 O 0.56486 0.77306 0.67933 1.00000
  O11 O 0.93514 0.77306 0.67933 1.00000
  O12 O 0.25000 0.55657 0.85440 1.00000
  O13 O 0.25000 0.94508 0.86391 1.00000
  O14 O 0.75000 0.26665 0.94555 1.00000
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