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Th4TaMo3N8

Alexandria ALEX

Alex-ID: agm044105342 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Th4TaMo3N8
Alex-ID
agm044105342
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.21
ų
Cell a
6.6528
Å
Cell b
6.6528
Å
Cell c
6.6528
Å
α angle
61.07
°
β angle
61.07
°
γ angle
61.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4TaMo3N8
Th
4.00 · 25.0%
Ta
1.00 · 6.3%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3362
eV/atom
Formation energy
-1.1021
eV/atom
Corrected total energy
-155.2881
eV
Raw total energy
-155.2881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8240
Total magnetisation
0.4635
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Th3N4 ThTaN3 Th3MoN6 Mo

Computed at

2024-10-15 06:59:12.015918

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: agm044105342).

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 agm044105342
data_agm044105342
_cell_length_a     6.65276
_cell_length_b     6.65276
_cell_length_c     6.65276
_cell_angle_alpha  61.06762
_cell_angle_beta   61.06762
_cell_angle_gamma  61.06762
_cell_volume       213.20976
_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 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.00000 0.50000 0.50000 1.00000
  N1 N 0.23264 0.23264 0.74571 1.00000
  N2 N 0.23264 0.74571 0.23264 1.00000
  N3 N 0.26249 0.26249 0.26249 1.00000
  N4 N 0.74571 0.23264 0.23264 1.00000
  N5 N 0.25429 0.76736 0.76736 1.00000
  N6 N 0.73751 0.73751 0.73751 1.00000
  N7 N 0.76736 0.25429 0.76736 1.00000
  N8 N 0.76736 0.76736 0.25429 1.00000
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