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Nd4Y3HoS8

Alexandria ALEX

Alex-ID: agm075666403 · Space group: R-3m (#166)

Basic Information

Formula
Nd4Y3HoS8
Alex-ID
agm075666403
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
359.68
ų
Cell a
7.9809
Å
Cell b
7.9809
Å
Cell c
7.9809
Å
α angle
60.03
°
β angle
60.03
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Y3HoS8
Nd
4.00 · 25.0%
Y
3.00 · 18.8%
Ho
1.00 · 6.3%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-2.3400
eV/atom
Corrected total energy
-113.5171
eV
Raw total energy
-108.2094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

NdY4S5 NdHo4S5 Nd4YS5

Computed at

2025-03-24 11:56:51

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: agm075666403).

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 agm075666403
data_agm075666403
_cell_length_a     7.98086
_cell_length_b     7.98086
_cell_length_c     7.98086
_cell_angle_alpha  60.02851
_cell_angle_beta   60.02851
_cell_angle_gamma  60.02851
_cell_volume       359.67877
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  S1 S 0.75613 0.23408 0.75613 1.00000
  S2 S 0.24387 0.76592 0.24387 1.00000
  S3 S 0.23408 0.75613 0.75613 1.00000
  S4 S 0.76592 0.24387 0.24387 1.00000
  S5 S 0.75613 0.75613 0.23408 1.00000
  S6 S 0.24387 0.24387 0.76592 1.00000
  S7 S 0.24506 0.24506 0.24506 1.00000
  S8 S 0.75494 0.75494 0.75494 1.00000
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