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Cs2Ac6H

Alexandria ALEX

Alex-ID: agm073035296 · Space group: P-3m1 (#164)

Basic Information

Formula
Cs2Ac6H
Alex-ID
agm073035296
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
405.64
ų
Cell a
8.4837
Å
Cell b
8.4837
Å
Cell c
6.5080
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ac6H
Cs
2.00 · 22.2%
Ac
6.00 · 66.7%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3964
eV/atom
Formation energy
0.2860
eV/atom
Corrected total energy
-27.0292
eV
Raw total energy
-27.0292
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.7444
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_312_spg164

Decomposition

AcH2 Cs Ac

Computed at

2024-10-29 00:44:37

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: agm073035296).

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 agm073035296
data_agm073035296
_cell_length_a     8.48366
_cell_length_b     8.48366
_cell_length_c     6.50801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       405.64416
_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 0.33333 0.66667 0.74778 1.00000
  Cs2 Cs 0.66667 0.33333 0.25222 1.00000
  Ac1 Ac 0.15528 0.31057 0.24738 1.00000
  Ac2 Ac 0.84472 0.68943 0.75262 1.00000
  Ac3 Ac 0.68943 0.84472 0.24738 1.00000
  Ac4 Ac 0.31057 0.15528 0.75262 1.00000
  Ac5 Ac 0.15528 0.84472 0.24738 1.00000
  Ac6 Ac 0.84472 0.15528 0.75262 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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