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Cd2(AsH3)3

Alexandria ALEX

Alex-ID: agm006191978 · Space group: P1 (#1)

Basic Information

Formula
Cd2(AsH3)3
Alex-ID
agm006191978
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.80
ų
Cell a
11.2963
Å
Cell b
5.6616
Å
Cell c
7.2040
Å
α angle
91.10
°
β angle
85.76
°
γ angle
145.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2(AsH3)3
Cd
2.00 · 14.3%
As
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
0.0533
eV/atom
Corrected total energy
-44.2075
eV
Raw total energy
-44.2075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1042
eV
DOS at Fermi level
1.3294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1486_spg1

Decomposition

AsH9 Cd3As2 CdAs2

Computed at

2024-02-07 10:51:50

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: agm006191978).

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 agm006191978
data_agm006191978
_cell_length_a     11.29633
_cell_length_b     5.66161
_cell_length_c     7.20403
_cell_angle_alpha  91.10154
_cell_angle_beta   85.76159
_cell_angle_gamma  145.16028
_cell_volume       261.79608
_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
  Cd1 Cd 0.48320 0.71582 0.65723 1.00000
  Cd2 Cd 0.49121 0.22946 0.18757 1.00000
  As1 As 0.50331 0.75062 0.20731 1.00000
  As2 As 0.95853 0.09504 0.98250 1.00000
  As3 As 0.47194 0.19686 0.63910 1.00000
  H1 H 0.04599 0.64529 0.44246 1.00000
  H2 H 0.92971 0.47230 0.44651 1.00000
  H3 H 0.48659 0.22493 0.85644 1.00000
  H4 H 0.90801 0.20878 0.84939 1.00000
  H5 H 0.71132 0.59419 0.59869 1.00000
  H6 H 0.26375 0.35740 0.24023 1.00000
  H7 H 0.12390 0.25426 0.83506 1.00000
  H8 H 0.12548 0.52074 0.06867 1.00000
  H9 H 0.49707 0.73431 0.98886 1.00000
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