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Ca2(AsH3)3

Alexandria ALEX

Alex-ID: agm006196296 · Space group: P1 (#1)

Basic Information

Formula
Ca2(AsH3)3
Alex-ID
agm006196296
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
185.98
ų
Cell a
8.0915
Å
Cell b
4.0452
Å
Cell c
6.2242
Å
α angle
107.50
°
β angle
75.29
°
γ angle
102.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2(AsH3)3
Ca
2.00 · 14.3%
As
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-0.2551
eV/atom
Corrected total energy
-50.6810
eV
Raw total energy
-50.6810
eV

Electronic Structure

Indirect band gap
1.6478
eV
Direct band gap
1.9199
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_860_spg1

Decomposition

AsH9 CaAs

Computed at

2024-02-07 08:34:23

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: agm006196296).

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 agm006196296
data_agm006196296
_cell_length_a     8.09153
_cell_length_b     4.04523
_cell_length_c     6.22417
_cell_angle_alpha  107.50108
_cell_angle_beta   75.29308
_cell_angle_gamma  102.07465
_cell_volume       185.97535
_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 0.42683 0.83481 0.95591 1.00000
  Ca2 Ca 0.76950 0.58197 0.17780 1.00000
  As1 As 0.38247 0.56285 0.41523 1.00000
  As2 As 0.11272 0.23590 0.96714 1.00000
  As3 As 0.73525 0.31762 0.66953 1.00000
  H1 H 0.68273 0.62613 0.61268 1.00000
  H2 H 0.10061 0.93010 0.07368 1.00000
  H3 H 0.31256 0.86655 0.38061 1.00000
  H4 H 0.01143 0.71680 0.38215 1.00000
  H5 H 0.55264 0.11055 0.63864 1.00000
  H6 H 0.20306 0.34076 0.43004 1.00000
  H7 H 0.97362 0.88813 0.44074 1.00000
  H8 H 0.07678 0.98021 0.74128 1.00000
  H9 H 0.65978 0.00762 0.11456 1.00000
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