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Nd3(ThSe4)2

Alexandria ALEX

Alex-ID: agm005640185 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3(ThSe4)2
Alex-ID
agm005640185
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
364.25
ų
Cell a
5.0214
Å
Cell b
10.1595
Å
Cell c
8.7656
Å
α angle
125.46
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(ThSe4)2
Nd
3.00 · 23.1%
Th
2.00 · 15.4%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-1.6889
eV/atom
Corrected total energy
-79.0428
eV
Raw total energy
-79.0428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
2.6304
Total magnetisation
0.8725
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Nd2ThSe5 Nd2Se3 Th7Se12

Computed at

2023-06-16 09:29:46.658601

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: agm005640185).

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 agm005640185
data_agm005640185
_cell_length_a     5.02144
_cell_length_b     10.15948
_cell_length_c     8.76561
_cell_angle_alpha  125.45775
_cell_angle_beta   89.99993
_cell_angle_gamma  90.00000
_cell_volume       364.24677
_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 0.00000 1.00000
  Nd2 Nd 0.00000 0.27912 0.99979 1.00000
  Nd3 Nd 1.00000 0.72088 0.00021 1.00000
  Th1 Th 0.50000 0.25707 0.51405 1.00000
  Th2 Th 0.50000 0.74293 0.48595 1.00000
  Se1 Se 0.00000 0.63203 0.26405 1.00000
  Se2 Se 1.00000 0.36797 0.73595 1.00000
  Se3 Se 1.00000 0.12154 0.24315 1.00000
  Se4 Se 0.00000 0.87846 0.75685 1.00000
  Se5 Se 0.50000 0.62944 0.74849 1.00000
  Se6 Se 0.50000 0.11907 0.74842 1.00000
  Se7 Se 0.50000 0.88093 0.25158 1.00000
  Se8 Se 0.50000 0.37056 0.25151 1.00000
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