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CsHN

Alexandria ALEX

Alex-ID: agm005609259 · Space group: P2_1/c (#14)

Basic Information

Formula
CsHN
Alex-ID
agm005609259
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
412.37
ų
Cell a
4.4354
Å
Cell b
8.8750
Å
Cell c
10.5737
Å
α angle
82.20
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHN
Cs
4.00 · 33.3%
H
4.00 · 33.3%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1899
eV/atom
Formation energy
-0.2498
eV/atom
Corrected total energy
-51.1920
eV
Raw total energy
-51.1920
eV

Electronic Structure

Indirect band gap
0.8580
eV
Direct band gap
0.8684
eV
DOS at Fermi level
-0.1882
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8412_spg14

Decomposition

CsH2N Cs CsN2

Computed at

2023-06-19 10:33:58.625591

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: agm005609259).

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 agm005609259
data_agm005609259
_cell_length_a     4.43539
_cell_length_b     8.87499
_cell_length_c     10.57366
_cell_angle_alpha  82.20060
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00002
_cell_volume       412.37102
_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 0.74871 0.34965 0.65489 1.00000
  Cs2 Cs 0.24871 0.15035 0.34511 1.00000
  Cs3 Cs 0.25129 0.65035 0.34511 1.00000
  Cs4 Cs 0.75129 0.84965 0.65489 1.00000
  H1 H 0.75043 0.39786 0.35776 1.00000
  H2 H 0.25043 0.10214 0.64224 1.00000
  H3 H 0.24957 0.60214 0.64224 1.00000
  H4 H 0.74957 0.89786 0.35776 1.00000
  N1 N 0.45558 0.02925 0.03958 1.00000
  N2 N 0.95558 0.47075 0.96042 1.00000
  N3 N 0.54442 0.97075 0.96042 1.00000
  N4 N 0.04442 0.52925 0.03958 1.00000
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