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Nd2ThSe6

Alexandria ALEX

Alex-ID: agm097104750 · Space group: Pm (#6)

Basic Information

Formula
Nd2ThSe6
Alex-ID
agm097104750
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
281.54
ų
Cell a
5.4533
Å
Cell b
5.6467
Å
Cell c
9.1452
Å
α angle
88.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ThSe6
Nd
2.00 · 22.2%
Th
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-1.5621
eV/atom
Corrected total energy
-51.9701
eV
Raw total energy
-51.9701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0997
eV
DOS at Fermi level
3.6348
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_56_spg2

Decomposition

Nd2ThSe5 Nd10Se19 Th2Se5

Computed at

2025-04-07 06:19:15

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: agm097104750).

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 agm097104750
data_agm097104750
_cell_length_a     5.45331
_cell_length_b     5.64674
_cell_length_c     9.14520
_cell_angle_alpha  88.74464
_cell_angle_beta   89.99541
_cell_angle_gamma  89.99851
_cell_volume       281.54434
_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 0.66670 0.92189 0.15782 1.00000
  Nd2 Nd 0.16661 0.44902 0.38547 1.00000
  Th1 Th 0.66661 0.44779 0.76919 1.00000
  Se1 Se 0.42380 0.43508 0.07603 1.00000
  Se2 Se 0.66660 0.58264 0.45773 1.00000
  Se3 Se 0.66682 0.93957 0.83914 1.00000
  Se4 Se 0.16666 0.95153 0.29228 1.00000
  Se5 Se 0.16660 0.33742 0.69630 1.00000
  Se6 Se 0.90960 0.43506 0.07604 1.00000
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