Navigation

HEAS Data Platform · Materials Science Database

Ti3TlN

Alexandria ALEX

Alex-ID: agm002292145 · Space group: Cmcm (#63)

Basic Information

Formula
Ti3TlN
Alex-ID
agm002292145
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
154.91
ų
Cell a
3.1452
Å
Cell b
5.9862
Å
Cell c
8.5277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3TlN
Tl
2.00 · 20.0%
N
2.00 · 20.0%
Ti
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.8611
eV/atom
Corrected total energy
-76.6184
eV
Raw total energy
-76.6184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
8.8874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

Ti3Tl Ti2N Tl

Computed at

2018-10-14 05:35:52

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: agm002292145).

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 agm002292145
data_agm002292145
_cell_length_a     3.14516
_cell_length_b     5.98616
_cell_length_c     8.52770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.24039
_cell_volume       154.90800
_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
  Tl1 Tl 0.25630 0.51239 0.25000 1.00000
  Tl2 Tl 0.74370 0.48761 0.75000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.02753 0.05521 0.75000 1.00000
  Ti2 Ti 0.97247 0.94479 0.25000 1.00000
  Ti3 Ti 0.38716 0.77422 0.53656 1.00000
  Ti4 Ti 0.61284 0.22578 0.46344 1.00000
  Ti5 Ti 0.61284 0.22578 0.03656 1.00000
  Ti6 Ti 0.38716 0.77422 0.96344 1.00000
Get direct link