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Er2NpCuS5

Alexandria ALEX

Alex-ID: agm005157979 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Er2NpCuS5
Alex-ID
agm005157979
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
368.39
ų
Cell a
3.7674
Å
Cell b
9.0561
Å
Cell c
11.0392
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2NpCuS5
Er
4.00 · 22.2%
Np
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1352
eV/atom
Formation energy
-1.8361
eV/atom
Corrected total energy
-126.7762
eV
Raw total energy
-120.1416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
16.2280
Total magnetisation
8.0108
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Np3CuS6 Er2S3 Cu

Computed at

2023-01-26 02:15:16.805506

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: agm005157979).

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 agm005157979
data_agm005157979
_cell_length_a     3.76735
_cell_length_b     9.05607
_cell_length_c     11.03924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.00526
_cell_volume       368.39288
_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
  Er1 Er 0.88574 0.77149 0.80815 1.00000
  Er2 Er 0.09261 0.18523 0.68436 1.00000
  Er3 Er 0.11426 0.22851 0.30815 1.00000
  Er4 Er 0.90739 0.81477 0.18436 1.00000
  Np1 Np 0.80052 0.60105 0.50816 1.00000
  Np2 Np 0.19948 0.39895 0.00816 1.00000
  Cu1 Cu 0.56309 0.12618 0.95206 1.00000
  Cu2 Cu 0.43691 0.87382 0.45206 1.00000
  S1 S 0.36069 0.72137 0.00525 1.00000
  S2 S 0.67172 0.34345 0.83418 1.00000
  S3 S 0.49479 0.98958 0.77996 1.00000
  S4 S 0.29904 0.59807 0.68825 1.00000
  S5 S 0.95051 0.90101 0.56360 1.00000
  S6 S 0.63931 0.27863 0.50525 1.00000
  S7 S 0.32828 0.65655 0.33418 1.00000
  S8 S 0.50521 0.01042 0.27996 1.00000
  S9 S 0.70096 0.40193 0.18825 1.00000
  S10 S 0.04949 0.09899 0.06360 1.00000
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