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KCoAsH2O5

Alexandria ALEX

Alex-ID: agm006335804 · Space group: Pmn2_1 (#31)

Basic Information

Formula
KCoAsH2O5
Alex-ID
agm006335804
Elements
5
Sites
20
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
246.14
ų
Cell a
4.9557
Å
Cell b
5.7653
Å
Cell c
8.6151
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCoAsH2O5
K
2.00 · 10.0%
Co
2.00 · 10.0%
As
2.00 · 10.0%
H
4.00 · 20.0%
O
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.6723
eV/atom
Corrected total energy
-121.7389
eV
Raw total energy
-110.9680
eV

Electronic Structure

Indirect band gap
2.6110
eV
Direct band gap
2.6129
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9772
μB

Additional Information

Prototype ID

ABCD2E5_6_spg4

Decomposition

KCoAsO4 H2O

Computed at

2024-02-24 00:50:27

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: agm006335804).

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 agm006335804
data_agm006335804
_cell_length_a     4.95567
_cell_length_b     5.76530
_cell_length_c     8.61512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.14226
_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 0.62633 0.50000 0.53898 1.00000
  K2 K 0.12633 0.00000 0.46102 1.00000
  Co1 Co 0.50657 0.50000 0.98156 1.00000
  Co2 Co 0.00657 0.00000 0.01844 1.00000
  As1 As 0.07363 0.50000 0.21213 1.00000
  As2 As 0.57363 0.00000 0.78787 1.00000
  H1 H 0.09286 0.36315 0.81262 1.00000
  H2 H 0.59286 0.13685 0.18738 1.00000
  H3 H 0.09286 0.63685 0.81262 1.00000
  H4 H 0.59286 0.86315 0.18738 1.00000
  O1 O 0.21076 0.50000 0.79757 1.00000
  O2 O 0.71076 0.00000 0.20243 1.00000
  O3 O 0.23164 0.00000 0.81480 1.00000
  O4 O 0.73164 0.50000 0.18520 1.00000
  O5 O 0.63561 0.00000 0.59356 1.00000
  O6 O 0.13561 0.50000 0.40644 1.00000
  O7 O 0.73201 0.76597 0.88152 1.00000
  O8 O 0.23201 0.73403 0.11848 1.00000
  O9 O 0.73201 0.23403 0.88152 1.00000
  O10 O 0.23201 0.26597 0.11848 1.00000
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