Navigation

HEAS Data Platform · Materials Science Database

Ti2Mo5N12

Alexandria ALEX

Alex-ID: agm038304560 · Space group: P1 (#1)

Basic Information

Formula
Ti2Mo5N12
Alex-ID
agm038304560
Elements
3
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
237.89
ų
Cell a
5.8965
Å
Cell b
5.9521
Å
Cell c
8.0165
Å
α angle
100.67
°
β angle
89.18
°
γ angle
120.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Mo5N12
Ti
2.00 · 10.5%
Mo
5.00 · 26.3%
N
12.00 · 63.2%

Energy & Stability

Energy above hull
0.3096
eV/atom
Formation energy
-0.5175
eV/atom
Corrected total energy
-175.2077
eV
Raw total energy
-175.2077
eV

Electronic Structure

Indirect band gap
0.0572
eV
Direct band gap
0.1785
eV
DOS at Fermi level
3.1794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_346_spg12

Decomposition

MoN2 TiN

Computed at

2024-10-22 13:27:33.452661

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: agm038304560).

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 agm038304560
data_agm038304560
_cell_length_a     5.89649
_cell_length_b     5.95213
_cell_length_c     8.01649
_cell_angle_alpha  100.66684
_cell_angle_beta   89.18097
_cell_angle_gamma  120.21572
_cell_volume       237.89352
_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
  Ti1 Ti 0.69541 0.08872 0.00821 1.00000
  Ti2 Ti 0.74578 0.63478 0.03084 1.00000
  Mo1 Mo 0.17832 0.66720 0.37577 1.00000
  Mo2 Mo 0.17616 0.49912 0.77005 1.00000
  Mo3 Mo 0.74142 0.96330 0.40831 1.00000
  Mo4 Mo 0.33963 0.24034 0.33070 1.00000
  Mo5 Mo 0.18241 0.04005 0.76455 1.00000
  N1 N 0.92838 0.93463 0.91026 1.00000
  N2 N 0.03543 0.83597 0.26647 1.00000
  N3 N 0.03544 0.30716 0.27578 1.00000
  N4 N 0.07558 0.67087 0.58876 1.00000
  N5 N 0.05301 0.16097 0.58737 1.00000
  N6 N 0.53857 0.29838 0.15861 1.00000
  N7 N 0.94083 0.43618 0.92566 1.00000
  N8 N 0.51943 0.10054 0.45284 1.00000
  N9 N 0.52018 0.62246 0.44897 1.00000
  N10 N 0.42400 0.90540 0.83455 1.00000
  N11 N 0.43576 0.41829 0.86144 1.00000
  N12 N 0.60253 0.83614 0.16252 1.00000
Get direct link