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PrNd3Th2N6

Alexandria ALEX

Alex-ID: agm044243891 · Space group: C2/m (#12)

Basic Information

Formula
PrNd3Th2N6
Alex-ID
agm044243891
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.54
ų
Cell a
6.3502
Å
Cell b
6.3502
Å
Cell c
6.3351
Å
α angle
80.38
°
β angle
99.62
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd3Th2N6
Pr
1.00 · 8.3%
Nd
3.00 · 25.0%
Th
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-1.6655
eV/atom
Corrected total energy
-101.6465
eV
Raw total energy
-101.6464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
1.9682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Pr2ThN3 Nd2ThN3

Computed at

2025-03-05 07:41:16

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: agm044243891).

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 agm044243891
data_agm044243891
_cell_length_a     6.35017
_cell_length_b     6.35017
_cell_length_c     6.33513
_cell_angle_alpha  80.37955
_cell_angle_beta   99.62045
_cell_angle_gamma  60.01010
_cell_volume       208.53793
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.16575 0.16575 0.00000 1.00000
  Nd2 Nd 0.83425 0.83425 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.33311 0.33311 0.50000 1.00000
  Th2 Th 0.66689 0.66689 0.50000 1.00000
  N1 N 0.42437 0.91972 0.74054 1.00000
  N2 N 0.26455 0.73545 0.25978 1.00000
  N3 N 0.57563 0.08028 0.25946 1.00000
  N4 N 0.08028 0.57563 0.74054 1.00000
  N5 N 0.73545 0.26455 0.74022 1.00000
  N6 N 0.91972 0.42437 0.25946 1.00000
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