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Cs2H7N2

Alexandria ALEX

Alex-ID: agm006354699 · Space group: P-1 (#2)

Basic Information

Formula
Cs2H7N2
Alex-ID
agm006354699
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
255.56
ų
Cell a
4.5330
Å
Cell b
8.4345
Å
Cell c
9.0896
Å
α angle
75.52
°
β angle
51.15
°
γ angle
71.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2H7N2
Cs
2.00 · 18.2%
H
7.00 · 63.6%
N
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.4232
eV/atom
Corrected total energy
-44.9509
eV
Raw total energy
-44.9509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_277_spg12

Decomposition

CsH5N2 CsH H3N

Computed at

2024-02-26 15:18:33

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: agm006354699).

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 agm006354699
data_agm006354699
_cell_length_a     4.53297
_cell_length_b     8.43445
_cell_length_c     9.08964
_cell_angle_alpha  75.51544
_cell_angle_beta   51.14708
_cell_angle_gamma  71.12227
_cell_volume       255.55605
_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 0.19757 0.17590 0.75694 1.00000
  Cs2 Cs 0.80243 0.82410 0.24306 1.00000
  H1 H 0.71121 0.29899 0.27010 1.00000
  H2 H 0.01059 0.71430 0.67053 1.00000
  H3 H 0.28879 0.70101 0.72990 1.00000
  H4 H 0.98941 0.28570 0.32947 1.00000
  H5 H 0.50000 0.00000 0.00000 1.00000
  H6 H 0.11144 0.14735 0.18956 1.00000
  H7 H 0.88856 0.85265 0.81044 1.00000
  N1 N 0.12487 0.78740 0.69063 1.00000
  N2 N 0.87513 0.21260 0.30937 1.00000
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