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Ce2UCuS5

Alexandria ALEX

Alex-ID: agm005157952 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ce2UCuS5
Alex-ID
agm005157952
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
379.02
ų
Cell a
3.8723
Å
Cell b
8.4043
Å
Cell c
11.9685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2UCuS5
Ce
4.00 · 22.2%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-1.9087
eV/atom
Corrected total energy
-130.2626
eV
Raw total energy
-123.6280
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
35.3462
Total magnetisation
9.0543
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Ce2US5 Cu

Computed at

2023-01-19 13:53:05.903320

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: agm005157952).

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 agm005157952
data_agm005157952
_cell_length_a     3.87226
_cell_length_b     8.40431
_cell_length_c     11.96853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.31906
_cell_volume       379.02311
_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
  Ce1 Ce 0.88240 0.76480 0.84504 1.00000
  Ce2 Ce 0.11732 0.23465 0.69396 1.00000
  Ce3 Ce 0.11760 0.23520 0.34504 1.00000
  Ce4 Ce 0.88268 0.76535 0.19396 1.00000
  U1 U 0.81605 0.63210 0.52530 1.00000
  U2 U 0.18395 0.36790 0.02530 1.00000
  Cu1 Cu 0.55040 0.10080 0.92280 1.00000
  Cu2 Cu 0.44960 0.89920 0.42280 1.00000
  S1 S 0.34845 0.69690 0.01989 1.00000
  S2 S 0.68769 0.37539 0.86315 1.00000
  S3 S 0.49393 0.98785 0.75183 1.00000
  S4 S 0.30262 0.60525 0.68491 1.00000
  S5 S 0.97939 0.95879 0.51708 1.00000
  S6 S 0.65155 0.30310 0.51989 1.00000
  S7 S 0.31231 0.62461 0.36315 1.00000
  S8 S 0.50607 0.01215 0.25183 1.00000
  S9 S 0.69737 0.39475 0.18491 1.00000
  S10 S 0.02061 0.04121 0.01708 1.00000
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