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TmThMoN4

Alexandria ALEX

Alex-ID: agm062534469 · Space group: I4mm (#107)

Basic Information

Formula
TmThMoN4
Alex-ID
agm062534469
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
94.75
ų
Cell a
6.7546
Å
Cell b
6.7546
Å
Cell c
6.7546
Å
α angle
146.24
°
β angle
146.24
°
γ angle
48.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmThMoN4
Tm
1.00 · 14.3%
Th
1.00 · 14.3%
Mo
1.00 · 14.3%
N
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1815
eV/atom
Formation energy
-1.3206
eV/atom
Corrected total energy
-63.7793
eV
Raw total energy
-63.7793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

TmMoN3 TmMoN2 Th3MoN6 TmN

Computed at

2024-10-14 21:41:23.921184

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: agm062534469).

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 agm062534469
data_agm062534469
_cell_length_a     6.75461
_cell_length_b     6.75461
_cell_length_c     6.75461
_cell_angle_alpha  146.24317
_cell_angle_beta   146.24317
_cell_angle_gamma  48.48571
_cell_volume       94.75128
_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 0.64372 0.64372 0.00000 1.00000
  Th1 Th 0.35523 0.35523 0.00000 1.00000
  Mo1 Mo 0.00492 0.00492 0.00000 1.00000
  N1 N 0.00051 0.50051 0.50000 1.00000
  N2 N 0.50051 0.00051 0.50000 1.00000
  N3 N 0.82298 0.82298 0.00000 1.00000
  N4 N 0.17214 0.17214 0.00000 1.00000
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