Navigation

HEAS Data Platform · Materials Science Database

Nd2Th3Sn4

Alexandria ALEX

Alex-ID: agm005681840 · Space group: P2_1/c (#14)

Basic Information

Formula
Nd2Th3Sn4
Alex-ID
agm005681840
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
563.34
ų
Cell a
8.3560
Å
Cell b
8.7938
Å
Cell c
8.4745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Th3Sn4
Nd
4.00 · 22.2%
Th
6.00 · 33.3%
Sn
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.6191
eV/atom
Corrected total energy
-106.7900
eV
Raw total energy
-106.7900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0502
eV
DOS at Fermi level
16.1940
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_763_spg14

Decomposition

Nd5Sn4 Th5Sn4

Computed at

2023-06-29 00:09:35.164858

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: agm005681840).

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 agm005681840
data_agm005681840
_cell_length_a     8.35604
_cell_length_b     8.79376
_cell_length_c     8.47447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.22388
_cell_volume       563.33652
_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 0.54954 0.21390 0.32937 1.00000
  Nd2 Nd 0.95046 0.78610 0.82937 1.00000
  Nd3 Nd 0.45046 0.78610 0.67063 1.00000
  Nd4 Nd 0.04954 0.21390 0.17063 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.70818 0.23514 0.82781 1.00000
  Th4 Th 0.79182 0.76486 0.32781 1.00000
  Th5 Th 0.29182 0.76486 0.17219 1.00000
  Th6 Th 0.20818 0.23514 0.67219 1.00000
  Sn1 Sn 0.81074 0.08729 0.51703 1.00000
  Sn2 Sn 0.68926 0.91271 0.01703 1.00000
  Sn3 Sn 0.18926 0.91271 0.48297 1.00000
  Sn4 Sn 0.31074 0.08729 0.98297 1.00000
  Sn5 Sn 0.87058 0.49270 0.12887 1.00000
  Sn6 Sn 0.62942 0.50730 0.62887 1.00000
  Sn7 Sn 0.12942 0.50730 0.87113 1.00000
  Sn8 Sn 0.37058 0.49270 0.37113 1.00000
Get direct link