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Nd3Y3HoSe8

Alexandria ALEX

Alex-ID: agm047297724 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd3Y3HoSe8
Alex-ID
agm047297724
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
401.39
ų
Cell a
8.3139
Å
Cell b
8.3139
Å
Cell c
8.3139
Å
α angle
59.46
°
β angle
59.46
°
γ angle
59.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y3HoSe8
Nd
3.00 · 20.0%
Y
3.00 · 20.0%
Ho
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.8555
eV/atom
Corrected total energy
-94.0420
eV
Raw total energy
-94.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Nd2(YSe2)3 Nd2(HoSe2)3 Y5Se6 Nd4YSe5

Computed at

2024-12-04 11:59:49

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: agm047297724).

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 agm047297724
data_agm047297724
_cell_length_a     8.31387
_cell_length_b     8.31387
_cell_length_c     8.31387
_cell_angle_alpha  59.46376
_cell_angle_beta   59.46376
_cell_angle_gamma  59.46376
_cell_volume       401.38755
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.75408 0.75408 0.75408 1.00000
  Se2 Se 0.24592 0.24592 0.24592 1.00000
  Se3 Se 0.25153 0.25153 0.75653 1.00000
  Se4 Se 0.74847 0.74847 0.24347 1.00000
  Se5 Se 0.75653 0.25153 0.25153 1.00000
  Se6 Se 0.24347 0.74847 0.74847 1.00000
  Se7 Se 0.25153 0.75653 0.25153 1.00000
  Se8 Se 0.74847 0.24347 0.74847 1.00000
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