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Er3NpS6

Alexandria ALEX

Alex-ID: agm003578490 · Space group: P2_1/m (#11)

Basic Information

Formula
Er3NpS6
Alex-ID
agm003578490
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
457.22
ų
Cell a
3.9239
Å
Cell b
10.9944
Å
Cell c
11.1878
Å
α angle
108.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3NpS6
Er
6.00 · 30.0%
Np
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-2.2956
eV/atom
Corrected total energy
-148.6996
eV
Raw total energy
-140.7381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
15.9342
Total magnetisation
8.0045
μB

Additional Information

Prototype ID

AB3C6_553_spg11

Decomposition

Er2S3 Np2S3

Computed at

2022-04-24 22:37:59.584947

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: agm003578490).

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 agm003578490
data_agm003578490
_cell_length_a     3.92387
_cell_length_b     10.99437
_cell_length_c     11.18783
_cell_angle_alpha  108.68058
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       457.22133
_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 0.75000 0.43511 0.83297 1.00000
  Er2 Er 0.25000 0.56489 0.16703 1.00000
  Er3 Er 0.75000 0.68016 0.50211 1.00000
  Er4 Er 0.25000 0.31984 0.49789 1.00000
  Er5 Er 0.75000 0.15927 0.08357 1.00000
  Er6 Er 0.25000 0.84073 0.91643 1.00000
  Np1 Np 0.75000 0.04793 0.69079 1.00000
  Np2 Np 0.25000 0.95207 0.30921 1.00000
  S1 S 0.75000 0.47791 0.61286 1.00000
  S2 S 0.25000 0.52209 0.38714 1.00000
  S3 S 0.75000 0.91827 0.09832 1.00000
  S4 S 0.25000 0.08173 0.90168 1.00000
  S5 S 0.75000 0.39667 0.06289 1.00000
  S6 S 0.25000 0.60333 0.93711 1.00000
  S7 S 0.75000 0.74216 0.27472 1.00000
  S8 S 0.25000 0.25784 0.72528 1.00000
  S9 S 0.75000 0.11460 0.46125 1.00000
  S10 S 0.25000 0.88540 0.53875 1.00000
  S11 S 0.75000 0.80651 0.75031 1.00000
  S12 S 0.25000 0.19349 0.24969 1.00000
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