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NdTh3Se4

Alexandria ALEX

Alex-ID: agm017271910 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NdTh3Se4
Alex-ID
agm017271910
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
210.55
ų
Cell a
14.8774
Å
Cell b
14.8774
Å
Cell c
14.8774
Å
α angle
15.72
°
β angle
15.72
°
γ angle
15.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTh3Se4
Nd
1.00 · 12.5%
Th
3.00 · 37.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.6157
eV/atom
Corrected total energy
-53.9273
eV
Raw total energy
-53.9273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_43_spg166

Decomposition

NdTh3Se4

Computed at

2024-12-23 14:27:24

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: agm017271910).

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 agm017271910
data_agm017271910
_cell_length_a     14.87743
_cell_length_b     14.87743
_cell_length_c     14.87743
_cell_angle_alpha  15.71629
_cell_angle_beta   15.71629
_cell_angle_gamma  15.71629
_cell_volume       210.55396
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.24981 0.24981 0.24981 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.75019 0.75019 0.75019 1.00000
  Se1 Se 0.37481 0.37481 0.37481 1.00000
  Se2 Se 0.12525 0.12525 0.12525 1.00000
  Se3 Se 0.62519 0.62519 0.62519 1.00000
  Se4 Se 0.87475 0.87475 0.87475 1.00000
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