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TmTh2(MoN2)3

Alexandria ALEX

Alex-ID: agm047848077 · Space group: C2/m (#12)

Basic Information

Formula
TmTh2(MoN2)3
Alex-ID
agm047848077
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.07
ų
Cell a
5.8150
Å
Cell b
5.8150
Å
Cell c
5.5853
Å
α angle
80.01
°
β angle
80.01
°
γ angle
120.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTh2(MoN2)3
Tm
1.00 · 8.3%
Th
2.00 · 16.7%
Mo
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3062
eV/atom
Formation energy
-1.0572
eV/atom
Corrected total energy
-112.2110
eV
Raw total energy
-112.2110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TmMoN2 Th3MoN6 Mo

Computed at

2024-08-14 20:27:29.336393

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: agm047848077).

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 agm047848077
data_agm047848077
_cell_length_a     5.81495
_cell_length_b     5.81495
_cell_length_c     5.58533
_cell_angle_alpha  80.01417
_cell_angle_beta   80.01417
_cell_angle_gamma  120.18028
_cell_volume       153.07002
_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
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Th1 Th 0.66437 0.33563 0.50000 1.00000
  Th2 Th 0.33563 0.66437 0.50000 1.00000
  Mo1 Mo 0.82632 0.17368 0.00000 1.00000
  Mo2 Mo 0.17368 0.82632 0.00000 1.00000
  Mo3 Mo 0.50000 0.50000 0.00000 1.00000
  N1 N 0.59390 0.91091 0.77299 1.00000
  N2 N 0.77945 0.77945 0.21309 1.00000
  N3 N 0.40610 0.08909 0.22701 1.00000
  N4 N 0.91091 0.59390 0.77299 1.00000
  N5 N 0.22055 0.22055 0.78691 1.00000
  N6 N 0.08909 0.40610 0.22701 1.00000
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