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Nd5ThN6

Alexandria ALEX

Alex-ID: agm033985813 · Space group: C2/m (#12)

Basic Information

Formula
Nd5ThN6
Alex-ID
agm033985813
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.06
ų
Cell a
8.1605
Å
Cell b
8.1605
Å
Cell c
7.3125
Å
α angle
77.06
°
β angle
77.06
°
γ angle
25.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5ThN6
Nd
5.00 · 41.7%
Th
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.6230
eV/atom
Corrected total energy
-98.4750
eV
Raw total energy
-98.4750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Nd5ThN6

Computed at

2024-08-25 00:05:30.112528

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: agm033985813).

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 agm033985813
data_agm033985813
_cell_length_a     8.16047
_cell_length_b     8.16047
_cell_length_c     7.31252
_cell_angle_alpha  77.05996
_cell_angle_beta   77.05996
_cell_angle_gamma  25.90571
_cell_volume       207.05796
_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 0.50000 1.00000
  Nd2 Nd 0.83169 0.83169 0.83162 1.00000
  Nd3 Nd 0.16831 0.16831 0.16838 1.00000
  Nd4 Nd 0.83217 0.83217 0.33658 1.00000
  Nd5 Nd 0.16783 0.16783 0.66342 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  N1 N 0.33816 0.33816 0.08035 1.00000
  N2 N 0.66642 0.66642 0.41612 1.00000
  N3 N 0.66184 0.66184 0.91965 1.00000
  N4 N 0.99943 0.99943 0.76108 1.00000
  N5 N 0.00057 0.00057 0.23892 1.00000
  N6 N 0.33358 0.33358 0.58388 1.00000
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