Navigation

HEAS Data Platform · Materials Science Database

CsH5C8

Alexandria ALEX

Alex-ID: agm073028633 · Space group: Amm2 (#38)

Basic Information

Formula
CsH5C8
Alex-ID
agm073028633
Elements
3
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
160.61
ų
Cell a
5.0046
Å
Cell b
5.0046
Å
Cell c
7.4133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsH5C8
Cs
1.00 · 7.1%
H
5.00 · 35.7%
C
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2417
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-90.2691
eV
Raw total energy
-90.2691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1053
eV
DOS at Fermi level
2.1857
Total magnetisation
0.1750
μB

Additional Information

Prototype ID

AB5C8_543_spg38

Decomposition

H4C CsH CsC8

Computed at

2024-10-28 23:32:02

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: agm073028633).

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 agm073028633
data_agm073028633
_cell_length_a     5.00460
_cell_length_b     5.00460
_cell_length_c     7.41330
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.11302
_cell_volume       160.61471
_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 0.96829 0.03171 0.50000 1.00000
  H1 H 0.40678 0.90355 0.50000 1.00000
  H2 H 0.09645 0.59322 0.50000 1.00000
  H3 H 0.91121 0.51196 0.50000 1.00000
  H4 H 0.48804 0.08879 0.50000 1.00000
  H5 H 0.58734 0.41266 0.50000 1.00000
  C1 C 0.64988 0.84985 0.00000 1.00000
  C2 C 0.15015 0.35012 0.00000 1.00000
  C3 C 0.81661 0.68313 0.00000 1.00000
  C4 C 0.31687 0.18339 0.00000 1.00000
  C5 C 0.81658 0.18342 0.00000 1.00000
  C6 C 0.64998 0.35002 0.00000 1.00000
  C7 C 0.31673 0.68327 0.00000 1.00000
  C8 C 0.15009 0.84991 0.00000 1.00000
Get direct link