Navigation

HEAS Data Platform · Materials Science Database

Nd3Th4N8

Alexandria ALEX

Alex-ID: agm003385147 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Th4N8
Alex-ID
agm003385147
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.96
ų
Cell a
7.3214
Å
Cell b
7.2743
Å
Cell c
7.2743
Å
α angle
90.61
°
β angle
119.58
°
γ angle
119.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Th4N8
Nd
3.00 · 20.0%
Th
4.00 · 26.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2080
eV/atom
Formation energy
-1.5267
eV/atom
Corrected total energy
-130.5266
eV
Raw total energy
-130.5266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Nd3ThN4 Th3N4

Computed at

2022-03-13 10:07:45.459318

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: agm003385147).

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 agm003385147
data_agm003385147
_cell_length_a     7.32141
_cell_length_b     7.27428
_cell_length_c     7.27428
_cell_angle_alpha  90.61154
_cell_angle_beta   119.57749
_cell_angle_gamma  119.57749
_cell_volume       275.96364
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  N1 N 0.46091 0.22089 0.22089 1.00000
  N2 N 0.00000 0.76649 0.23351 1.00000
  N3 N 0.98852 0.23005 0.23005 1.00000
  N4 N 0.50000 0.75184 0.24816 1.00000
  N5 N 0.50000 0.24816 0.75184 1.00000
  N6 N 0.01148 0.76995 0.76995 1.00000
  N7 N 0.00000 0.23351 0.76649 1.00000
  N8 N 0.53909 0.77911 0.77911 1.00000
Get direct link