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Cs2Zn2As2H

Alexandria ALEX

Alex-ID: agm004545274 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Zn2As2H
Alex-ID
agm004545274
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.37
ų
Cell a
4.3554
Å
Cell b
6.5590
Å
Cell c
7.5543
Å
α angle
74.49
°
β angle
73.25
°
γ angle
70.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Zn2As2H
Cs
2.00 · 28.6%
Zn
2.00 · 28.6%
As
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.3098
eV/atom
Corrected total energy
-18.9767
eV
Raw total energy
-18.9767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0119
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_15_spg12

Decomposition

CsAsH8 Cs2ZnH4 CsZn4As3 CsZnAs

Computed at

2022-06-22 04:10:23.794772

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: agm004545274).

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 agm004545274
data_agm004545274
_cell_length_a     4.35535
_cell_length_b     6.55903
_cell_length_c     7.55430
_cell_angle_alpha  74.49146
_cell_angle_beta   73.24560
_cell_angle_gamma  70.60908
_cell_volume       191.36712
_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
  Cs1 Cs 0.56074 0.20934 0.66917 1.00000
  Cs2 Cs 0.43926 0.79066 0.33083 1.00000
  Zn1 Zn 0.17079 0.72556 0.93285 1.00000
  Zn2 Zn 0.82921 0.27444 0.06715 1.00000
  As1 As 0.21145 0.37732 0.19977 1.00000
  As2 As 0.78855 0.62268 0.80023 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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