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Ac2U3S8

Alexandria ALEX

Alex-ID: agm003355331 · Space group: C2/m (#12)

Basic Information

Formula
Ac2U3S8
Alex-ID
agm003355331
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.23
ų
Cell a
6.7811
Å
Cell b
8.1425
Å
Cell c
8.3670
Å
α angle
119.12
°
β angle
107.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2U3S8
Ac
2.00 · 15.4%
U
3.00 · 23.1%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1049
eV/atom
Formation energy
-2.0586
eV/atom
Corrected total energy
-101.8627
eV
Raw total energy
-96.5550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
14.5663
Total magnetisation
8.0005
μB

Additional Information

Prototype ID

A2B3C8_251_spg12

Decomposition

Ac2US5 U2S3

Computed at

2022-02-03 13:13:50.487750

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: agm003355331).

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 agm003355331
data_agm003355331
_cell_length_a     6.78113
_cell_length_b     8.14249
_cell_length_c     8.36698
_cell_angle_alpha  119.11633
_cell_angle_beta   107.03643
_cell_angle_gamma  90.00000
_cell_volume       380.23337
_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
  Ac1 Ac 0.33584 0.26898 0.53796 1.00000
  Ac2 Ac 0.66416 0.73102 0.46204 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 1.00000 0.25564 1.00000 1.00000
  U3 U 0.00000 0.74436 0.00000 1.00000
  S1 S 0.94284 0.61337 0.22675 1.00000
  S2 S 0.05716 0.38663 0.77325 1.00000
  S3 S 0.91608 0.10868 0.21736 1.00000
  S4 S 0.08392 0.89132 0.78264 1.00000
  S5 S 0.59118 0.65622 0.76258 1.00000
  S6 S 0.59118 0.10636 0.76258 1.00000
  S7 S 0.40882 0.89364 0.23742 1.00000
  S8 S 0.40882 0.34378 0.23742 1.00000
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