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CsH4NCl2

Alexandria ALEX

Alex-ID: agm004769802 · Space group: I4_1/amd (#141)

Basic Information

Formula
CsH4NCl2
Alex-ID
agm004769802
Elements
4
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
317.59
ų
Cell a
9.5259
Å
Cell b
6.7373
Å
Cell c
8.4641
Å
α angle
66.56
°
β angle
55.76
°
γ angle
45.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH4NCl2
Cs
2.00 · 12.5%
H
8.00 · 50.0%
N
2.00 · 12.5%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-1.1895
eV/atom
Corrected total energy
-67.5828
eV
Raw total energy
-67.5828
eV

Electronic Structure

Indirect band gap
4.5019
eV
Direct band gap
4.5019
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0784
μB

Additional Information

Prototype ID

ABC2D4_518_spg141

Decomposition

H4NCl CsCl

Computed at

2023-02-06 07:17:30.321486

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: agm004769802).

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 agm004769802
data_agm004769802
_cell_length_a     9.52585
_cell_length_b     6.73731
_cell_length_c     8.46409
_cell_angle_alpha  66.55837
_cell_angle_beta   55.75578
_cell_angle_gamma  45.01289
_cell_volume       317.59467
_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 0.75000 0.50000 0.50000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  H1 H 0.45811 0.87373 0.08373 1.00000
  H2 H 0.41557 0.12627 0.91627 1.00000
  H3 H 0.66816 0.87373 0.91627 1.00000
  H4 H 0.45816 0.12627 0.08373 1.00000
  H5 H 0.29189 0.62627 0.41627 1.00000
  H6 H 0.33443 0.37373 0.58373 1.00000
  H7 H 0.08184 0.62627 0.58373 1.00000
  H8 H 0.29184 0.37373 0.41627 1.00000
  N1 N 0.25000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.26613 0.00000 0.46774 1.00000
  Cl2 Cl 0.73387 1.00000 0.53226 1.00000
  Cl3 Cl 0.48387 0.50000 0.03226 1.00000
  Cl4 Cl 0.01613 0.50000 0.96774 1.00000
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