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KCaAs(H4O3)4

Alexandria ALEX

Alex-ID: agm005265877 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
KCaAs(H4O3)4
Alex-ID
agm005265877
Elements
5
Sites
31
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
393.16
ų
Cell a
8.1416
Å
Cell b
8.1416
Å
Cell c
6.6420
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaAs(H4O3)4
K
1.00 · 3.2%
Ca
1.00 · 3.2%
As
1.00 · 3.2%
H
16.00 · 51.6%
O
12.00 · 38.7%

Energy & Stability

Energy above hull
0.4844
eV/atom
Formation energy
-1.1491
eV/atom
Corrected total energy
-154.7109
eV
Raw total energy
-146.2834
eV

Electronic Structure

Indirect band gap
0.0482
eV
Direct band gap
0.0573
eV
DOS at Fermi level
6.4357
Total magnetisation
1.4356
μB

Additional Information

Prototype ID

ABCD12E16_3_spg38

Decomposition

K3CaAs2HO8 Ca5As3HO13 Ca(HO)2 H2O

Computed at

2023-05-15 10:46:50.724410

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: agm005265877).

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 agm005265877
data_agm005265877
_cell_length_a     8.14161
_cell_length_b     8.14161
_cell_length_c     6.64197
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.74798
_cell_volume       393.15750
_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 0.51738 0.48262 0.00000 1.00000
  Ca1 Ca 0.84990 0.15010 0.00000 1.00000
  As1 As 0.34361 0.65639 0.50000 1.00000
  H1 H 0.93122 0.36344 0.44370 1.00000
  H2 H 0.63656 0.06878 0.55630 1.00000
  H3 H 0.63656 0.06878 0.44370 1.00000
  H4 H 0.93122 0.36344 0.55630 1.00000
  H5 H 0.45095 0.81712 0.84089 1.00000
  H6 H 0.18288 0.54905 0.15911 1.00000
  H7 H 0.18288 0.54905 0.84089 1.00000
  H8 H 0.45095 0.81712 0.15911 1.00000
  H9 H 0.90805 0.91227 0.67108 1.00000
  H10 H 0.08773 0.09195 0.32892 1.00000
  H11 H 0.08773 0.09195 0.67108 1.00000
  H12 H 0.90805 0.91227 0.32892 1.00000
  H13 H 0.29522 0.00010 0.61319 1.00000
  H14 H 0.99990 0.70478 0.38681 1.00000
  H15 H 0.99990 0.70478 0.61319 1.00000
  H16 H 0.29522 0.00010 0.38681 1.00000
  O1 O 0.92356 0.70873 0.50000 1.00000
  O2 O 0.29127 0.07644 0.50000 1.00000
  O3 O 0.26423 0.73577 0.71164 1.00000
  O4 O 0.26423 0.73577 0.28836 1.00000
  O5 O 0.61308 0.22253 0.00000 1.00000
  O6 O 0.77747 0.38692 0.00000 1.00000
  O7 O 0.58217 0.84410 0.11237 1.00000
  O8 O 0.15590 0.41783 0.88763 1.00000
  O9 O 0.15590 0.41783 0.11237 1.00000
  O10 O 0.58217 0.84410 0.88763 1.00000
  O11 O 0.96949 0.03051 0.74108 1.00000
  O12 O 0.96949 0.03051 0.25892 1.00000
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