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ScU2CuS5

Alexandria ALEX

Alex-ID: agm005157671 · Space group: Cmc2_1 (#36)

Basic Information

Formula
ScU2CuS5
Alex-ID
agm005157671
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
340.00
ų
Cell a
3.7057
Å
Cell b
8.1127
Å
Cell c
11.6164
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScU2CuS5
Sc
2.00 · 11.1%
U
4.00 · 22.2%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-1.7109
eV/atom
Corrected total energy
-138.2057
eV
Raw total energy
-131.5711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
24.9283
Total magnetisation
10.6676
μB

Additional Information

Prototype ID

ABC2D5_248_spg36

Decomposition

ScU8S17 Sc2S3 U2S3 Cu

Computed at

2023-01-19 13:53:23.195042

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: agm005157671).

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 agm005157671
data_agm005157671
_cell_length_a     3.70572
_cell_length_b     8.11273
_cell_length_c     11.61641
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.20226
_cell_volume       339.99956
_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 0.81760 0.63520 0.52393 1.00000
  Sc2 Sc 0.18240 0.36480 0.02393 1.00000
  U1 U 0.88473 0.76945 0.84607 1.00000
  U2 U 0.12141 0.24283 0.69327 1.00000
  U3 U 0.11527 0.23055 0.34607 1.00000
  U4 U 0.87859 0.75717 0.19327 1.00000
  Cu1 Cu 0.55430 0.10860 0.92551 1.00000
  Cu2 Cu 0.44570 0.89140 0.42551 1.00000
  S1 S 0.34555 0.69111 0.01971 1.00000
  S2 S 0.69366 0.38733 0.86211 1.00000
  S3 S 0.49606 0.99212 0.75004 1.00000
  S4 S 0.30405 0.60810 0.68065 1.00000
  S5 S 0.98263 0.96526 0.52268 1.00000
  S6 S 0.65445 0.30889 0.51971 1.00000
  S7 S 0.30634 0.61267 0.36211 1.00000
  S8 S 0.50394 0.00788 0.25004 1.00000
  S9 S 0.69595 0.39190 0.18065 1.00000
  S10 S 0.01737 0.03474 0.02268 1.00000
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