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Nd2Ho2Se2S3

Alexandria ALEX

Alex-ID: agm004487166 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Nd2Ho2Se2S3
Alex-ID
agm004487166
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.77
ų
Cell a
5.3776
Å
Cell b
5.3776
Å
Cell c
8.4670
Å
α angle
108.52
°
β angle
108.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Ho2Se2S3
Nd
2.00 · 22.2%
Ho
2.00 · 22.2%
Se
2.00 · 22.2%
S
3.00 · 33.3%

Energy & Stability

Energy above hull
0.3361
eV/atom
Formation energy
-1.8847
eV/atom
Corrected total energy
-55.0274
eV
Raw total energy
-53.0370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
4.9097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D3_9_spg139

Decomposition

Ho5S6 Nd5Se6 NdHoSe2S Nd5SeS4

Computed at

2022-06-17 05:03:37.702202

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: agm004487166).

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 agm004487166
data_agm004487166
_cell_length_a     5.37760
_cell_length_b     5.37760
_cell_length_c     8.46697
_cell_angle_alpha  108.51565
_cell_angle_beta   108.51565
_cell_angle_gamma  90.00000
_cell_volume       218.77124
_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 0.19952 0.19952 0.39904 1.00000
  Nd2 Nd 0.80048 0.80048 0.60096 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.60166 0.60166 0.20333 1.00000
  Se2 Se 0.39834 0.39834 0.79667 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  S3 S 0.75000 0.25000 0.50000 1.00000
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