Navigation

HEAS Data Platform · Materials Science Database

CsAc2US6

Alexandria ALEX

Alex-ID: agm004959986 · Space group: R3 (#146)

Basic Information

Formula
CsAc2US6
Alex-ID
agm004959986
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
329.86
ų
Cell a
7.5155
Å
Cell b
7.5155
Å
Cell c
8.0188
Å
α angle
62.06
°
β angle
62.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAc2US6
Cs
1.00 · 10.0%
Ac
2.00 · 20.0%
U
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-2.1143
eV/atom
Corrected total energy
-66.2696
eV
Raw total energy
-62.2889
eV

Electronic Structure

Indirect band gap
0.5155
eV
Direct band gap
0.5169
eV
DOS at Fermi level
0.1290
Total magnetisation
1.0023
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Cs2US4 Ac2S3 Ac2US5

Computed at

2022-08-02 22:04:19.978074

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: agm004959986).

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 agm004959986
data_agm004959986
_cell_length_a     7.51553
_cell_length_b     7.51549
_cell_length_c     8.01881
_cell_angle_alpha  62.05532
_cell_angle_beta   62.05558
_cell_angle_gamma  60.00016
_cell_volume       329.85881
_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 0.77777 0.77777 0.66669 1.00000
  Ac1 Ac 0.52616 0.52617 0.42150 1.00000
  Ac2 Ac 0.00179 0.00179 0.99463 1.00000
  U1 U 0.32966 0.32966 0.01101 1.00000
  S1 S 0.56597 0.25926 0.21694 1.00000
  S2 S 0.25926 0.95783 0.21694 1.00000
  S3 S 0.95783 0.56597 0.21693 1.00000
  S4 S 0.32937 0.71133 0.75686 1.00000
  S5 S 0.71133 0.20245 0.75686 1.00000
  S6 S 0.20245 0.32937 0.75686 1.00000
Get direct link