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Th2TiNbN5

Alexandria ALEX

Alex-ID: agm005149980 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Th2TiNbN5
Alex-ID
agm005149980
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
238.71
ų
Cell a
3.4228
Å
Cell b
6.9691
Å
Cell c
10.3234
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2TiNbN5
Th
4.00 · 22.2%
Ti
2.00 · 11.1%
Nb
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0653
eV/atom
Formation energy
-1.6320
eV/atom
Corrected total energy
-174.5203
eV
Raw total energy
-174.5203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
7.2583
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

TiN ThNbN3 Th3N4 NbN

Computed at

2023-01-16 23:44:44.879463

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: agm005149980).

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 agm005149980
data_agm005149980
_cell_length_a     3.42283
_cell_length_b     6.96912
_cell_length_c     10.32338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.21560
_cell_volume       238.71440
_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 0.85823 0.71645 0.79274 1.00000
  Th2 Th 0.11131 0.22261 0.68837 1.00000
  Th3 Th 0.14177 0.28355 0.29274 1.00000
  Th4 Th 0.88869 0.77739 0.18837 1.00000
  Ti1 Ti 0.52981 0.05962 0.96709 1.00000
  Ti2 Ti 0.47019 0.94038 0.46709 1.00000
  Nb1 Nb 0.78769 0.57538 0.50613 1.00000
  Nb2 Nb 0.21231 0.42462 0.00613 1.00000
  N1 N 0.37053 0.74106 0.00286 1.00000
  N2 N 0.68361 0.36722 0.87505 1.00000
  N3 N 0.49492 0.98984 0.78487 1.00000
  N4 N 0.28319 0.56638 0.64948 1.00000
  N5 N 0.94870 0.89740 0.55738 1.00000
  N6 N 0.62947 0.25894 0.50286 1.00000
  N7 N 0.31639 0.63278 0.37505 1.00000
  N8 N 0.50508 0.01016 0.28487 1.00000
  N9 N 0.71681 0.43362 0.14948 1.00000
  N10 N 0.05130 0.10260 0.05738 1.00000
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