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ThZr2(MoN2)3

Alexandria ALEX

Alex-ID: agm040241566 · Space group: C2/m (#12)

Basic Information

Formula
ThZr2(MoN2)3
Alex-ID
agm040241566
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.16
ų
Cell a
5.6997
Å
Cell b
5.6997
Å
Cell c
5.4311
Å
α angle
79.83
°
β angle
79.83
°
γ angle
119.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZr2(MoN2)3
Th
1.00 · 8.3%
Zr
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2637
eV/atom
Formation energy
-1.0231
eV/atom
Corrected total energy
-117.0040
eV
Raw total energy
-117.0040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1932
eV
DOS at Fermi level
3.5409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Th3MoN6 ZrMoN2 Mo

Computed at

2024-10-22 17:12:25.877230

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: agm040241566).

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 agm040241566
data_agm040241566
_cell_length_a     5.69968
_cell_length_b     5.69968
_cell_length_c     5.43108
_cell_angle_alpha  79.82602
_cell_angle_beta   79.82602
_cell_angle_gamma  119.87595
_cell_volume       143.16177
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.66926 0.33074 0.00000 1.00000
  Zr2 Zr 0.33074 0.66926 0.00000 1.00000
  Mo1 Mo 0.85153 0.14847 0.50000 1.00000
  Mo2 Mo 0.14847 0.85153 0.50000 1.00000
  Mo3 Mo 0.50000 0.50000 0.50000 1.00000
  N1 N 0.54820 0.90877 0.27502 1.00000
  N2 N 0.72345 0.72345 0.75133 1.00000
  N3 N 0.45180 0.09123 0.72498 1.00000
  N4 N 0.90877 0.54820 0.27502 1.00000
  N5 N 0.27655 0.27655 0.24867 1.00000
  N6 N 0.09123 0.45180 0.72498 1.00000
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