Navigation

HEAS Data Platform · Materials Science Database

CaU5S6

Alexandria ALEX

Alex-ID: agm006124698 · Space group: C2/m (#12)

Basic Information

Formula
CaU5S6
Alex-ID
agm006124698
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.88
ų
Cell a
6.6997
Å
Cell b
6.7420
Å
Cell c
6.7556
Å
α angle
60.07
°
β angle
80.29
°
γ angle
70.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaU5S6
Ca
1.00 · 8.3%
U
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-1.7641
eV/atom
Corrected total energy
-104.3770
eV
Raw total energy
-100.3963
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
24.2833
Total magnetisation
11.9650
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

US CaS

Computed at

2023-09-09 14:28:56.421872

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: agm006124698).

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 agm006124698
data_agm006124698
_cell_length_a     6.69974
_cell_length_b     6.74198
_cell_length_c     6.75557
_cell_angle_alpha  60.06647
_cell_angle_beta   80.28937
_cell_angle_gamma  70.24347
_cell_volume       248.87533
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.16660 0.66679 1.00000
  U2 U 1.00000 0.33356 0.33288 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  U4 U 0.00000 0.66644 0.66712 1.00000
  U5 U 0.50000 0.83340 0.33321 1.00000
  S1 S 0.75051 0.08294 0.33382 1.00000
  S2 S 0.24949 0.58323 0.33382 1.00000
  S3 S 0.25008 0.25011 1.00000 1.00000
  S4 S 0.74992 0.74989 0.00000 1.00000
  S5 S 0.75051 0.41677 0.66618 1.00000
  S6 S 0.24949 0.91705 0.66618 1.00000
Get direct link