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Nd2UCuS5

Alexandria ALEX

Alex-ID: agm005157864 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Nd2UCuS5
Alex-ID
agm005157864
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
386.24
ų
Cell a
3.8752
Å
Cell b
8.4781
Å
Cell c
12.0755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2UCuS5
Nd
4.00 · 22.2%
U
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0836
eV/atom
Formation energy
-1.9128
eV/atom
Corrected total energy
-125.6913
eV
Raw total energy
-119.0567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
13.9468
Total magnetisation
4.9926
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Nd2US5 Cu

Computed at

2023-01-19 13:53:11.375232

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: agm005157864).

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 agm005157864
data_agm005157864
_cell_length_a     3.87522
_cell_length_b     8.47814
_cell_length_c     12.07550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.21125
_cell_volume       386.23646
_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
  Nd1 Nd 0.88271 0.76542 0.84586 1.00000
  Nd2 Nd 0.11502 0.23004 0.69293 1.00000
  Nd3 Nd 0.11729 0.23458 0.34586 1.00000
  Nd4 Nd 0.88498 0.76996 0.19293 1.00000
  U1 U 0.81950 0.63900 0.52734 1.00000
  U2 U 0.18050 0.36100 0.02734 1.00000
  Cu1 Cu 0.54918 0.09837 0.92075 1.00000
  Cu2 Cu 0.45082 0.90163 0.42075 1.00000
  S1 S 0.34546 0.69092 0.02039 1.00000
  S2 S 0.68569 0.37137 0.86404 1.00000
  S3 S 0.49245 0.98489 0.75066 1.00000
  S4 S 0.30053 0.60105 0.68741 1.00000
  S5 S 0.98139 0.96278 0.51459 1.00000
  S6 S 0.65454 0.30908 0.52039 1.00000
  S7 S 0.31431 0.62863 0.36404 1.00000
  S8 S 0.50755 0.01511 0.25066 1.00000
  S9 S 0.69947 0.39895 0.18741 1.00000
  S10 S 0.01861 0.03722 0.01459 1.00000
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