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TmTh(MoN3)2

Alexandria ALEX

Alex-ID: agm017888208 · Space group: C2/c (#15)

Basic Information

Formula
TmTh(MoN3)2
Alex-ID
agm017888208
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
296.00
ų
Cell a
7.1786
Å
Cell b
7.1786
Å
Cell c
6.0490
Å
α angle
77.38
°
β angle
102.62
°
γ angle
96.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTh(MoN3)2
Tm
2.00 · 10.0%
Th
2.00 · 10.0%
Mo
4.00 · 20.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-1.1915
eV/atom
Corrected total energy
-186.3718
eV
Raw total energy
-186.3718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7241
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_374_spg15

Decomposition

TmMoN3 MoN2 TmMoN2 Th3MoN6

Computed at

2025-02-28 08:11:44

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: agm017888208).

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 agm017888208
data_agm017888208
_cell_length_a     7.17857
_cell_length_b     7.17857
_cell_length_c     6.04896
_cell_angle_alpha  77.37543
_cell_angle_beta   102.62457
_cell_angle_gamma  96.82484
_cell_volume       295.99548
_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 0.08602 0.08602 0.75000 1.00000
  Tm2 Tm 0.91398 0.91398 0.25000 1.00000
  Th1 Th 0.68454 0.68454 0.75000 1.00000
  Th2 Th 0.31546 0.31546 0.25000 1.00000
  Mo1 Mo 0.19478 0.61336 0.72895 1.00000
  Mo2 Mo 0.61336 0.19478 0.77105 1.00000
  Mo3 Mo 0.80522 0.38664 0.27105 1.00000
  Mo4 Mo 0.38664 0.80522 0.22895 1.00000
  N1 N 0.99824 0.78083 0.64284 1.00000
  N2 N 0.78083 0.99824 0.85716 1.00000
  N3 N 0.00176 0.21917 0.35716 1.00000
  N4 N 0.21917 0.00176 0.14284 1.00000
  N5 N 0.11515 0.37290 0.86241 1.00000
  N6 N 0.37290 0.11515 0.63759 1.00000
  N7 N 0.88485 0.62710 0.13759 1.00000
  N8 N 0.62710 0.88485 0.36241 1.00000
  N9 N 0.33341 0.61056 0.48681 1.00000
  N10 N 0.61056 0.33341 0.01319 1.00000
  N11 N 0.66659 0.38944 0.51319 1.00000
  N12 N 0.38944 0.66659 0.98681 1.00000
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