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La3TlN

Alexandria ALEX

Alex-ID: agm003106930 · Space group: P6_3/mmc (#194)

Basic Information

Formula
La3TlN
Alex-ID
agm003106930
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
276.36
ų
Cell a
7.1985
Å
Cell b
7.1984
Å
Cell c
6.1588
Å
α angle
90.01
°
β angle
89.99
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TlN
Tl
2.00 · 20.0%
La
6.00 · 60.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.8471
eV/atom
Corrected total energy
-58.6731
eV
Raw total energy
-58.6731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
6.8934
Total magnetisation
1.6986
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

La3TlN

Computed at

2016-03-10 09:46:12

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: agm003106930).

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 agm003106930
data_agm003106930
_cell_length_a     7.19845
_cell_length_b     7.19838
_cell_length_c     6.15881
_cell_angle_alpha  90.00692
_cell_angle_beta   89.98770
_cell_angle_gamma  120.00553
_cell_volume       276.36125
_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 0.29506 0.59664 0.98727 1.00000
  Tl2 Tl 0.62846 0.26323 0.48731 1.00000
  La1 La 0.11904 0.25433 0.48734 1.00000
  La2 La 0.28620 0.09704 0.98721 1.00000
  La3 La 0.12901 0.77275 0.48719 1.00000
  La4 La 0.63731 0.76255 0.48744 1.00000
  La5 La 0.79466 0.08723 0.98745 1.00000
  La6 La 0.80458 0.60550 0.98732 1.00000
  N1 N 0.96163 0.92995 0.23732 1.00000
  N2 N 0.96165 0.92995 0.73731 1.00000
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