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CaAsH5(WO2)2

Alexandria ALEX

Alex-ID: agm005257549 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
CaAsH5(WO2)2
Alex-ID
agm005257549
Elements
5
Sites
26
Space group
Cc (#9)
Crystal system
monoclinic
Volume
313.42
ų
Cell a
10.5853
Å
Cell b
10.5853
Å
Cell c
5.8617
Å
α angle
80.34
°
β angle
80.34
°
γ angle
144.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAsH5(WO2)2
Ca
2.00 · 7.7%
As
2.00 · 7.7%
H
10.00 · 38.5%
W
4.00 · 15.4%
O
8.00 · 30.8%

Energy & Stability

Energy above hull
0.6265
eV/atom
Formation energy
-0.8458
eV/atom
Corrected total energy
-159.1698
eV
Raw total energy
-136.1475
eV

Electronic Structure

Indirect band gap
0.5785
eV
Direct band gap
0.5785
eV
DOS at Fermi level
-0.0791
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D4E5_5_spg9

Decomposition

Ca(HO)2 As3W2 Ca3WO6 H2O W

Computed at

2023-05-11 02:28:57.108333

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: agm005257549).

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 agm005257549
data_agm005257549
_cell_length_a     10.58528
_cell_length_b     10.58528
_cell_length_c     5.86166
_cell_angle_alpha  80.33925
_cell_angle_beta   80.33925
_cell_angle_gamma  144.92937
_cell_volume       313.42496
_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
  Ca1 Ca 0.81234 0.18888 0.60163 1.00000
  Ca2 Ca 0.18888 0.81234 0.10163 1.00000
  As1 As 0.14627 0.53930 0.79411 1.00000
  As2 As 0.53930 0.14627 0.29411 1.00000
  H1 H 0.85617 0.46183 0.75725 1.00000
  H2 H 0.46183 0.85617 0.25725 1.00000
  H3 H 0.08271 0.86184 0.85740 1.00000
  H4 H 0.86184 0.08271 0.35740 1.00000
  H5 H 0.62406 0.51194 0.22317 1.00000
  H6 H 0.51194 0.62406 0.72317 1.00000
  H7 H 0.24848 0.32292 0.25700 1.00000
  H8 H 0.32292 0.24848 0.75700 1.00000
  H9 H 0.74098 0.82774 0.26119 1.00000
  H10 H 0.82774 0.74098 0.76119 1.00000
  W1 W 0.88459 0.93915 0.48643 1.00000
  W2 W 0.93915 0.88459 0.98643 1.00000
  W3 W 0.44315 0.34960 0.03311 1.00000
  W4 W 0.34960 0.44315 0.53311 1.00000
  O1 O 0.58721 0.28497 0.97078 1.00000
  O2 O 0.28497 0.58721 0.47078 1.00000
  O3 O 0.39214 0.85109 0.74115 1.00000
  O4 O 0.85109 0.39214 0.24115 1.00000
  O5 O 0.00748 0.54063 0.62435 1.00000
  O6 O 0.54063 0.00748 0.12435 1.00000
  O7 O 0.92860 0.05893 0.76053 1.00000
  O8 O 0.05893 0.92860 0.26053 1.00000
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