Navigation

HEAS Data Platform · Materials Science Database

K3CaAsCO7

Alexandria ALEX

Alex-ID: agm010977620 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
K3CaAsCO7
Alex-ID
agm010977620
Elements
5
Sites
26
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
490.72
ų
Cell a
5.8515
Å
Cell b
7.4241
Å
Cell c
11.4423
Å
α angle
80.82
°
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
0.0378
eV/atom
Formation energy
-2.2989
eV/atom
Corrected total energy
-167.5512
eV
Raw total energy
-157.7192
eV

Electronic Structure

Indirect band gap
3.3964
eV
Direct band gap
3.3964
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0801
μB

Additional Information

Prototype ID

ABCD3E7_1_spg4

Decomposition

K3CaAsCO7

Computed at

2024-09-13 11:12:23.969931

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: agm010977620).

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 agm010977620
data_agm010977620
_cell_length_a     5.85148
_cell_length_b     7.42415
_cell_length_c     11.44232
_cell_angle_alpha  80.82257
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       490.71724
_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 0.48010 0.14115 0.88350 1.00000
  K2 K 0.98010 0.85885 0.11650 1.00000
  K3 K 0.04243 0.49989 0.88275 1.00000
  K4 K 0.54243 0.50011 0.11725 1.00000
  K5 K 0.49651 0.10138 0.57324 1.00000
  K6 K 0.99651 0.89862 0.42676 1.00000
  Ca1 Ca 0.03694 0.44504 0.35233 1.00000
  Ca2 Ca 0.53694 0.55496 0.64767 1.00000
  As1 As 0.99721 0.34042 0.62571 1.00000
  As2 As 0.49721 0.65958 0.37429 1.00000
  C1 C 0.56593 0.71867 0.86237 1.00000
  C2 C 0.06593 0.28133 0.13763 1.00000
  O1 O 0.43651 0.44316 0.44939 1.00000
  O2 O 0.93651 0.55684 0.55061 1.00000
  O3 O 0.13950 0.20316 0.05141 1.00000
  O4 O 0.63950 0.79684 0.94859 1.00000
  O5 O 0.24420 0.34237 0.70767 1.00000
  O6 O 0.74420 0.65763 0.29233 1.00000
  O7 O 0.76787 0.29011 0.71904 1.00000
  O8 O 0.26787 0.70989 0.28096 1.00000
  O9 O 0.99182 0.18887 0.23707 1.00000
  O10 O 0.49182 0.81113 0.76293 1.00000
  O11 O 0.01406 0.19862 0.52055 1.00000
  O12 O 0.51406 0.80138 0.47945 1.00000
  O13 O 0.06537 0.46092 0.12720 1.00000
  O14 O 0.56537 0.53908 0.87280 1.00000
Get direct link