Navigation

HEAS Data Platform · Materials Science Database

NdNp2CuS5

Alexandria ALEX

Alex-ID: agm005157874 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NdNp2CuS5
Alex-ID
agm005157874
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
375.65
ų
Cell a
3.8200
Å
Cell b
8.5641
Å
Cell c
11.7793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdNp2CuS5
Nd
2.00 · 11.1%
Np
4.00 · 22.2%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-1.7021
eV/atom
Corrected total energy
-141.5396
eV
Raw total energy
-134.9050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
33.8125
Total magnetisation
15.8098
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Np3S5 NdCuS2 Nd2S3 Cu

Computed at

2023-01-19 13:53:36.426829

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: agm005157874).

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 agm005157874
data_agm005157874
_cell_length_a     3.81996
_cell_length_b     8.56409
_cell_length_c     11.77930
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.88657
_cell_volume       375.64774
_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 0.82006 0.64013 0.52904 1.00000
  Nd2 Nd 0.17994 0.35987 0.02904 1.00000
  Np1 Np 0.89104 0.78208 0.84840 1.00000
  Np2 Np 0.11371 0.22742 0.69060 1.00000
  Np3 Np 0.10896 0.21792 0.34840 1.00000
  Np4 Np 0.88629 0.77258 0.19060 1.00000
  Cu1 Cu 0.54798 0.09595 0.92157 1.00000
  Cu2 Cu 0.45202 0.90405 0.42157 1.00000
  S1 S 0.34795 0.69591 0.01909 1.00000
  S2 S 0.67793 0.35585 0.85155 1.00000
  S3 S 0.49234 0.98468 0.74675 1.00000
  S4 S 0.30082 0.60164 0.70219 1.00000
  S5 S 0.99062 0.98124 0.51478 1.00000
  S6 S 0.65205 0.30409 0.51909 1.00000
  S7 S 0.32207 0.64415 0.35155 1.00000
  S8 S 0.50766 0.01532 0.24675 1.00000
  S9 S 0.69918 0.39836 0.20219 1.00000
  S10 S 0.00938 0.01876 0.01478 1.00000
Get direct link