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Nd4ThN5

Alexandria ALEX

Alex-ID: agm057984721 · Space group: Immm (#71)

Basic Information

Formula
Nd4ThN5
Alex-ID
agm057984721
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
172.68
ų
Cell a
9.6836
Å
Cell b
9.6836
Å
Cell c
9.6836
Å
α angle
158.20
°
β angle
149.16
°
γ angle
38.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4ThN5
Nd
4.00 · 40.0%
Th
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-1.6386
eV/atom
Corrected total energy
-82.6598
eV
Raw total energy
-82.6598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Nd3ThN4 Nd5ThN6

Computed at

2024-10-27 08:00:39.801423

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: agm057984721).

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 agm057984721
data_agm057984721
_cell_length_a     9.68364
_cell_length_b     9.68364
_cell_length_c     9.68364
_cell_angle_alpha  158.19618
_cell_angle_beta   149.15589
_cell_angle_gamma  38.09151
_cell_volume       172.68118
_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 0.60237 0.60237 0.00000 1.00000
  Nd2 Nd 0.20217 0.20217 0.00000 1.00000
  Nd3 Nd 0.79783 0.79783 0.00000 1.00000
  Nd4 Nd 0.39763 0.39763 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  N1 N 0.90713 0.40713 0.50000 1.00000
  N2 N 0.70110 0.20110 0.50000 1.00000
  N3 N 0.29890 0.79890 0.50000 1.00000
  N4 N 0.50000 0.00000 0.50000 1.00000
  N5 N 0.09287 0.59287 0.50000 1.00000
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