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TmMoN3

Alexandria ALEX

Alex-ID: agm002291237 · Space group: Cmcm (#63)

Basic Information

Formula
TmMoN3
Alex-ID
agm002291237
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
133.79
ų
Cell a
3.4345
Å
Cell b
5.9784
Å
Cell c
6.7384
Å
α angle
90.00
°
β angle
104.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMoN3
Mo
2.00 · 20.0%
Tm
2.00 · 20.0%
N
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-1.1313
eV/atom
Corrected total energy
-89.6327
eV
Raw total energy
-89.6327
eV

Electronic Structure

Indirect band gap
0.7180
eV
Direct band gap
0.7930
eV
DOS at Fermi level
-0.0275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_17_spg63

Decomposition

TmMoN3

Computed at

2019-01-08 20:51:34

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: agm002291237).

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 agm002291237
data_agm002291237
_cell_length_a     3.43450
_cell_length_b     5.97835
_cell_length_c     6.73840
_cell_angle_alpha  90.00000
_cell_angle_beta   104.76508
_cell_angle_gamma  90.00000
_cell_volume       133.78854
_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
  Mo1 Mo 0.07095 0.25000 0.14197 1.00000
  Mo2 Mo 0.92905 0.75000 0.85803 1.00000
  Tm1 Tm 0.68543 0.75000 0.37086 1.00000
  Tm2 Tm 0.31457 0.25000 0.62914 1.00000
  N1 N 0.16128 0.01512 0.32257 1.00000
  N2 N 0.83872 0.51512 0.67743 1.00000
  N3 N 0.50118 0.25000 0.00242 1.00000
  N4 N 0.83872 0.98488 0.67743 1.00000
  N5 N 0.16128 0.48488 0.32257 1.00000
  N6 N 0.49882 0.75000 0.99758 1.00000
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