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NdTh2Se3

Alexandria ALEX

Alex-ID: agm035360798 · Space group: Immm (#71)

Basic Information

Formula
NdTh2Se3
Alex-ID
agm035360798
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.34
ų
Cell a
7.3240
Å
Cell b
7.3240
Å
Cell c
7.3240
Å
α angle
146.81
°
β angle
132.04
°
γ angle
59.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTh2Se3
Nd
1.00 · 16.7%
Th
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0125
eV/atom
Formation energy
-1.6294
eV/atom
Corrected total energy
-39.8654
eV
Raw total energy
-39.8653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Nd4ThSe5 NdTh3Se4

Computed at

2025-04-15 09:25:38

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: agm035360798).

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 agm035360798
data_agm035360798
_cell_length_a     7.32400
_cell_length_b     7.32400
_cell_length_c     7.32400
_cell_angle_alpha  146.80607
_cell_angle_beta   132.03541
_cell_angle_gamma  59.57487
_cell_volume       158.33919
_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 0.33407 0.33407 0.00000 1.00000
  Th2 Th 0.66593 0.66593 0.00000 1.00000
  Se1 Se 0.83351 0.33351 0.50000 1.00000
  Se2 Se 0.16649 0.66649 0.50000 1.00000
  Se3 Se 0.50000 0.00000 0.50000 1.00000
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