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Nd2Th3N4

Alexandria ALEX

Alex-ID: agm005690485 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Th3N4
Alex-ID
agm005690485
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.38
ų
Cell a
3.6515
Å
Cell b
6.4103
Å
Cell c
8.1821
Å
α angle
75.56
°
β angle
77.11
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Th3N4
Nd
2.00 · 22.2%
Th
3.00 · 33.3%
N
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-1.4706
eV/atom
Corrected total energy
-76.8574
eV
Raw total energy
-76.8574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
6.3191
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

NdTh5N6 NdThN2 Nd

Computed at

2023-06-27 19:13:48.626784

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: agm005690485).

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 agm005690485
data_agm005690485
_cell_length_a     3.65147
_cell_length_b     6.41029
_cell_length_c     8.18206
_cell_angle_alpha  75.56273
_cell_angle_beta   77.10654
_cell_angle_gamma  73.45233
_cell_volume       175.38419
_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 0.60968 0.17157 0.60907 1.00000
  Nd2 Nd 0.39032 0.82843 0.39093 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.20071 0.40044 0.19814 1.00000
  Th3 Th 0.79929 0.59956 0.80186 1.00000
  N1 N 0.79327 0.12356 0.28989 1.00000
  N2 N 0.20673 0.87644 0.71011 1.00000
  N3 N 0.39256 0.30265 0.91224 1.00000
  N4 N 0.60744 0.69735 0.08776 1.00000
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