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Nd4ThSe5

Alexandria ALEX

Alex-ID: agm014075256 · Space group: Immm (#71)

Basic Information

Formula
Nd4ThSe5
Alex-ID
agm014075256
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
266.66
ų
Cell a
11.1884
Å
Cell b
11.1884
Å
Cell c
11.1884
Å
α angle
158.23
°
β angle
149.07
°
γ angle
38.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4ThSe5
Nd
4.00 · 40.0%
Th
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.7695
eV/atom
Corrected total energy
-61.6600
eV
Raw total energy
-61.6600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
6.0566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Nd4ThSe5

Computed at

2025-04-01 19:33:04

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: agm014075256).

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 agm014075256
data_agm014075256
_cell_length_a     11.18839
_cell_length_b     11.18839
_cell_length_c     11.18839
_cell_angle_alpha  158.22854
_cell_angle_beta   149.06556
_cell_angle_gamma  38.14717
_cell_volume       266.66195
_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 0.89975 0.39975 0.50000 1.00000
  Nd2 Nd 0.30269 0.80269 0.50000 1.00000
  Nd3 Nd 0.69731 0.19731 0.50000 1.00000
  Nd4 Nd 0.10025 0.60025 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.79851 0.79851 0.00000 1.00000
  Se2 Se 0.20149 0.20149 0.00000 1.00000
  Se3 Se 0.59925 0.59925 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.00000 1.00000
  Se5 Se 0.40075 0.40075 0.00000 1.00000
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