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Ac4US10

Alexandria ALEX

Alex-ID: agm005999535 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ac4US10
Alex-ID
agm005999535
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
405.77
ų
Cell a
6.4881
Å
Cell b
8.5478
Å
Cell c
8.5478
Å
α angle
81.72
°
β angle
67.70
°
γ angle
67.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4US10
Ac
4.00 · 26.7%
U
1.00 · 6.7%
S
10.00 · 66.7%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
-2.0790
eV/atom
Corrected total energy
-100.1814
eV
Raw total energy
-93.5468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
6.7509
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Ac2US6 AcS2

Computed at

2023-08-08 17:23:12.194586

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: agm005999535).

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 agm005999535
data_agm005999535
_cell_length_a     6.48807
_cell_length_b     8.54778
_cell_length_c     8.54778
_cell_angle_alpha  81.71865
_cell_angle_beta   67.69616
_cell_angle_gamma  67.69616
_cell_volume       405.76877
_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 0.40031 0.80043 0.39894 1.00000
  Ac2 Ac 0.79925 0.60106 0.80043 1.00000
  Ac3 Ac 0.20075 0.39894 0.19957 1.00000
  Ac4 Ac 0.59969 0.19957 0.60106 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  S1 S 0.25000 0.50000 0.50000 1.00000
  S2 S 0.67477 0.27483 0.91018 1.00000
  S3 S 0.05039 0.08982 0.27483 1.00000
  S4 S 0.41505 0.91018 0.72517 1.00000
  S5 S 0.85978 0.72517 0.08982 1.00000
  S6 S 0.32523 0.72517 0.08982 1.00000
  S7 S 0.75000 0.50000 0.50000 1.00000
  S8 S 0.14022 0.27483 0.91018 1.00000
  S9 S 0.58495 0.08982 0.27483 1.00000
  S10 S 0.94961 0.91018 0.72517 1.00000
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