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Nd3SmTh2N6

Alexandria ALEX

Alex-ID: agm026856400 · Space group: C2/m (#12)

Basic Information

Formula
Nd3SmTh2N6
Alex-ID
agm026856400
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.76
ų
Cell a
8.1441
Å
Cell b
8.1441
Å
Cell c
7.2931
Å
α angle
77.08
°
β angle
102.92
°
γ angle
154.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SmTh2N6
Nd
3.00 · 25.0%
Sm
1.00 · 8.3%
Th
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.6888
eV/atom
Corrected total energy
-101.8661
eV
Raw total energy
-101.8661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
1.8744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd2ThN3 Sm2ThN3

Computed at

2025-03-05 07:42:49

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: agm026856400).

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 agm026856400
data_agm026856400
_cell_length_a     8.14411
_cell_length_b     8.14411
_cell_length_c     7.29308
_cell_angle_alpha  77.07654
_cell_angle_beta   102.92346
_cell_angle_gamma  154.08554
_cell_volume       205.75954
_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 0.83531 0.16469 0.66500 1.00000
  Nd3 Nd 0.16469 0.83531 0.33500 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.83492 0.16508 0.17056 1.00000
  Th2 Th 0.16508 0.83492 0.82944 1.00000
  N1 N 0.33474 0.66526 0.40769 1.00000
  N2 N 0.66948 0.33052 0.07412 1.00000
  N3 N 0.66526 0.33474 0.59231 1.00000
  N4 N 0.00407 0.99593 0.74930 1.00000
  N5 N 0.99593 0.00407 0.25070 1.00000
  N6 N 0.33052 0.66948 0.92588 1.00000
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