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Sc2U2S7

Alexandria ALEX

Alex-ID: agm003320522 · Space group: Imm2 (#44)

Basic Information

Formula
Sc2U2S7
Alex-ID
agm003320522
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
215.29
ų
Cell a
3.7855
Å
Cell b
8.1958
Å
Cell c
8.1958
Å
α angle
61.52
°
β angle
76.65
°
γ angle
76.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2U2S7
Sc
2.00 · 18.2%
U
2.00 · 18.2%
S
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1008
eV/atom
Formation energy
-1.9600
eV/atom
Corrected total energy
-85.6920
eV
Raw total energy
-81.0477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
13.5848
Total magnetisation
3.9115
μB

Additional Information

Prototype ID

A2B2C7_82_spg44

Decomposition

US2 Sc2S3

Computed at

2022-01-22 13:57:53.871935

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: agm003320522).

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 agm003320522
data_agm003320522
_cell_length_a     3.78550
_cell_length_b     8.19577
_cell_length_c     8.19577
_cell_angle_alpha  61.52255
_cell_angle_beta   76.64746
_cell_angle_gamma  76.64746
_cell_volume       215.28519
_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
  Sc1 Sc 0.00000 0.79083 0.20917 1.00000
  Sc2 Sc 0.50000 0.32446 0.67554 1.00000
  U1 U 0.73974 0.85071 0.66982 1.00000
  U2 U 0.26026 0.33018 0.14929 1.00000
  S1 S 0.82045 0.06758 0.29152 1.00000
  S2 S 0.86478 0.41917 0.85126 1.00000
  S3 S 0.50000 0.00901 0.99099 1.00000
  S4 S 0.60742 0.49494 0.29022 1.00000
  S5 S 0.39258 0.70978 0.50506 1.00000
  S6 S 0.17955 0.70848 0.93242 1.00000
  S7 S 0.13522 0.14874 0.58083 1.00000
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