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U2CuNiS5

Alexandria ALEX

Alex-ID: agm005157630 · Space group: Cmc2_1 (#36)

Basic Information

Formula
U2CuNiS5
Alex-ID
agm005157630
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
326.25
ų
Cell a
3.7324
Å
Cell b
8.1627
Å
Cell c
10.9998
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2CuNiS5
U
4.00 · 22.2%
Cu
2.00 · 11.1%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-1.2931
eV/atom
Corrected total energy
-129.5908
eV
Raw total energy
-122.9562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
19.3766
Total magnetisation
6.0156
μB

Additional Information

Prototype ID

ABC2D5_198_spg36

Decomposition

U8NiS17 U3Cu2S7 Ni3S2 Cu

Computed at

2023-01-19 13:53:02.303377

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: agm005157630).

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 agm005157630
data_agm005157630
_cell_length_a     3.73240
_cell_length_b     8.16275
_cell_length_c     10.99981
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.21609
_cell_volume       326.25166
_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
  U1 U 0.87426 0.74851 0.79138 1.00000
  U2 U 0.12030 0.24061 0.68229 1.00000
  U3 U 0.12574 0.25149 0.29138 1.00000
  U4 U 0.87970 0.75939 0.18229 1.00000
  Cu1 Cu 0.57714 0.15427 0.96044 1.00000
  Cu2 Cu 0.42286 0.84573 0.46044 1.00000
  Ni1 Ni 0.76134 0.52268 0.56446 1.00000
  Ni2 Ni 0.23866 0.47732 0.06446 1.00000
  S1 S 0.36393 0.72787 0.99026 1.00000
  S2 S 0.69396 0.38792 0.83715 1.00000
  S3 S 0.50295 0.00591 0.77888 1.00000
  S4 S 0.29428 0.58856 0.65243 1.00000
  S5 S 0.96266 0.92531 0.56668 1.00000
  S6 S 0.63607 0.27213 0.49026 1.00000
  S7 S 0.30604 0.61208 0.33715 1.00000
  S8 S 0.49705 0.99409 0.27888 1.00000
  S9 S 0.70572 0.41144 0.15243 1.00000
  S10 S 0.03734 0.07469 0.06668 1.00000
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