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Ho2Np5S12

Alexandria ALEX

Alex-ID: agm005668959 · Space group: C2/m (#12)

Basic Information

Formula
Ho2Np5S12
Alex-ID
agm005668959
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
477.94
ų
Cell a
7.7861
Å
Cell b
8.0294
Å
Cell c
9.3355
Å
α angle
107.89
°
β angle
90.00
°
γ angle
119.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Np5S12
Ho
2.00 · 10.5%
Np
5.00 · 26.3%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1208
eV/atom
Formation energy
-1.8605
eV/atom
Corrected total energy
-158.7387
eV
Raw total energy
-150.7772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
45.2457
Total magnetisation
17.0000
μB

Additional Information

Prototype ID

A2B5C12_116_spg12

Decomposition

NpS2 Np3S5 Ho2S3

Computed at

2023-06-26 11:51:01.817639

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: agm005668959).

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 agm005668959
data_agm005668959
_cell_length_a     7.78615
_cell_length_b     8.02945
_cell_length_c     9.33546
_cell_angle_alpha  107.88602
_cell_angle_beta   90.00000
_cell_angle_gamma  119.00260
_cell_volume       477.94132
_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
  Ho1 Ho 0.75374 1.00000 1.00000 1.00000
  Ho2 Ho 0.24626 0.00000 0.00000 1.00000
  Np1 Np 0.30330 0.60660 0.61724 1.00000
  Np2 Np 0.26597 0.53195 0.03972 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Np4 Np 0.73403 0.46805 0.96028 1.00000
  Np5 Np 0.69670 0.39340 0.38276 1.00000
  S1 S 0.93758 0.87516 0.16114 1.00000
  S2 S 0.07362 0.59872 0.84524 1.00000
  S3 S 0.52511 0.59872 0.84524 1.00000
  S4 S 0.08863 0.72709 0.49462 1.00000
  S5 S 0.63846 0.72709 0.49462 1.00000
  S6 S 0.52337 0.04674 0.81304 1.00000
  S7 S 0.47663 0.95326 0.18696 1.00000
  S8 S 0.91137 0.27291 0.50538 1.00000
  S9 S 0.36154 0.27291 0.50538 1.00000
  S10 S 0.92638 0.40128 0.15476 1.00000
  S11 S 0.47489 0.40128 0.15476 1.00000
  S12 S 0.06242 0.12484 0.83886 1.00000
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