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Th2NbCuN5

Alexandria ALEX

Alex-ID: agm005158236 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Th2NbCuN5
Alex-ID
agm005158236
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
235.95
ų
Cell a
3.3212
Å
Cell b
7.1492
Å
Cell c
10.2168
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2NbCuN5
Th
4.00 · 22.2%
Nb
2.00 · 11.1%
Cu
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2368
eV/atom
Formation energy
-1.1054
eV/atom
Corrected total energy
-157.5700
eV
Raw total energy
-157.5700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9642
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

ThN3 ThNbN3 Th3N4 Cu

Computed at

2023-01-16 17:44:44.411309

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: agm005158236).

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 agm005158236
data_agm005158236
_cell_length_a     3.32115
_cell_length_b     7.14923
_cell_length_c     10.21676
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.43096
_cell_volume       235.94868
_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
  Th1 Th 0.86961 0.73923 0.80604 1.00000
  Th2 Th 0.11262 0.22525 0.68494 1.00000
  Th3 Th 0.13039 0.26077 0.30604 1.00000
  Th4 Th 0.88738 0.77475 0.18494 1.00000
  Nb1 Nb 0.79976 0.59952 0.50732 1.00000
  Nb2 Nb 0.20024 0.40048 0.00732 1.00000
  Cu1 Cu 0.53643 0.07286 0.96126 1.00000
  Cu2 Cu 0.46357 0.92714 0.46126 1.00000
  N1 N 0.34840 0.69680 0.00530 1.00000
  N2 N 0.69191 0.38383 0.86663 1.00000
  N3 N 0.49620 0.99239 0.77773 1.00000
  N4 N 0.28920 0.57839 0.65170 1.00000
  N5 N 0.94829 0.89657 0.56306 1.00000
  N6 N 0.65160 0.30320 0.50530 1.00000
  N7 N 0.30809 0.61617 0.36663 1.00000
  N8 N 0.50380 0.00761 0.27773 1.00000
  N9 N 0.71080 0.42161 0.15170 1.00000
  N10 N 0.05171 0.10343 0.06306 1.00000
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