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Ca2As2H5

Alexandria ALEX

Alex-ID: agm007136179 · Space group: C2/c (#15)

Basic Information

Formula
Ca2As2H5
Alex-ID
agm007136179
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
246.08
ų
Cell a
8.5044
Å
Cell b
8.5044
Å
Cell c
8.0764
Å
α angle
71.17
°
β angle
71.17
°
γ angle
26.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2As2H5
Ca
4.00 · 22.2%
As
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2655
eV/atom
Formation energy
-0.2541
eV/atom
Corrected total energy
-63.5767
eV
Raw total energy
-63.5767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8954
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1554_spg9

Decomposition

CaH10 AsH9 CaAs

Computed at

2024-06-24 12:07:13.770240

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: agm007136179).

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 agm007136179
data_agm007136179
_cell_length_a     8.50442
_cell_length_b     8.50442
_cell_length_c     8.07643
_cell_angle_alpha  71.17087
_cell_angle_beta   71.17087
_cell_angle_gamma  26.52152
_cell_volume       246.07685
_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 0.36633 0.90459 0.38555 1.00000
  Ca2 Ca 0.63367 0.09541 0.61445 1.00000
  Ca3 Ca 0.90459 0.36633 0.88555 1.00000
  Ca4 Ca 0.09541 0.63367 0.11445 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.21899 0.78101 0.75000 1.00000
  As4 As 0.78101 0.21899 0.25000 1.00000
  H1 H 0.11381 0.45292 0.87985 1.00000
  H2 H 0.54708 0.88619 0.62015 1.00000
  H3 H 0.45292 0.11381 0.37985 1.00000
  H4 H 0.88619 0.54708 0.12015 1.00000
  H5 H 0.33006 0.79645 0.90039 1.00000
  H6 H 0.66994 0.20355 0.09961 1.00000
  H7 H 0.79645 0.33006 0.40039 1.00000
  H8 H 0.20355 0.66994 0.59961 1.00000
  H9 H 0.61486 0.38514 0.75000 1.00000
  H10 H 0.38514 0.61486 0.25000 1.00000
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