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TmMg4Mo3N8

Alexandria ALEX

Alex-ID: agm044990892 · Space group: R-3m (#166)

Basic Information

Formula
TmMg4Mo3N8
Alex-ID
agm044990892
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.66
ų
Cell a
6.2972
Å
Cell b
6.2972
Å
Cell c
6.2972
Å
α angle
58.29
°
β angle
58.29
°
γ angle
58.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmMg4Mo3N8
Tm
1.00 · 6.3%
Mg
4.00 · 25.0%
Mo
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2503
eV/atom
Formation energy
-0.9161
eV/atom
Corrected total energy
-121.6206
eV
Raw total energy
-121.6206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6781
Total magnetisation
0.2793
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Mg3MoN4 MgMoN2 TmN

Computed at

2024-08-15 00:37:28.258607

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: agm044990892).

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 agm044990892
data_agm044990892
_cell_length_a     6.29717
_cell_length_b     6.29717
_cell_length_c     6.29717
_cell_angle_alpha  58.29056
_cell_angle_beta   58.29056
_cell_angle_gamma  58.29056
_cell_volume       169.65856
_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 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.00000 1.00000
  Mg3 Mg 0.50000 0.00000 0.00000 1.00000
  Mg4 Mg 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.50000 1.00000
  N1 N 0.74410 0.74410 0.26723 1.00000
  N2 N 0.26723 0.74410 0.74410 1.00000
  N3 N 0.74827 0.74827 0.74827 1.00000
  N4 N 0.74410 0.26723 0.74410 1.00000
  N5 N 0.25590 0.73277 0.25590 1.00000
  N6 N 0.25173 0.25173 0.25173 1.00000
  N7 N 0.73277 0.25590 0.25590 1.00000
  N8 N 0.25590 0.25590 0.73277 1.00000
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