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Pm2NdTh3N6

Alexandria ALEX

Alex-ID: agm032196178 · Space group: C2/m (#12)

Basic Information

Formula
Pm2NdTh3N6
Alex-ID
agm032196178
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
206.08
ų
Cell a
8.1497
Å
Cell b
8.1497
Å
Cell c
7.2839
Å
α angle
77.37
°
β angle
102.63
°
γ angle
154.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdTh3N6
Pm
2.00 · 16.7%
Nd
1.00 · 8.3%
Th
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.7168
eV/atom
Corrected total energy
-104.8575
eV
Raw total energy
-104.8575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NdThN2 PmThN2

Computed at

2025-03-05 07:39:26

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: agm032196178).

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 agm032196178
data_agm032196178
_cell_length_a     8.14972
_cell_length_b     8.14972
_cell_length_c     7.28387
_cell_angle_alpha  77.36559
_cell_angle_beta   102.63441
_cell_angle_gamma  154.07947
_cell_volume       206.07601
_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
  Pm1 Pm 0.83321 0.16679 0.16649 1.00000
  Pm2 Pm 0.16679 0.83321 0.83351 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83325 0.16675 0.66677 1.00000
  Th3 Th 0.16675 0.83325 0.33323 1.00000
  N1 N 0.32936 0.67064 0.42222 1.00000
  N2 N 0.66430 0.33570 0.08996 1.00000
  N3 N 0.67064 0.32936 0.57778 1.00000
  N4 N 0.99753 0.00247 0.75934 1.00000
  N5 N 0.00247 0.99753 0.24066 1.00000
  N6 N 0.33570 0.66430 0.91004 1.00000
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