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La3TlN

Alexandria ALEX

Alex-ID: agm003106961 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La3TlN
Alex-ID
agm003106961
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
328.25
ų
Cell a
7.1008
Å
Cell b
7.1008
Å
Cell c
7.6082
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.16
°

Composition

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

Energy & Stability

Energy above hull
0.3672
eV/atom
Formation energy
-0.5526
eV/atom
Corrected total energy
-55.7278
eV
Raw total energy
-55.7278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6351
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC3_1547_spg63

Decomposition

La3TlN

Computed at

2016-05-19 21:26:24

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: agm003106961).

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 agm003106961
data_agm003106961
_cell_length_a     7.10075
_cell_length_b     7.10075
_cell_length_c     7.60823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.16401
_cell_volume       328.25318
_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 0.45939 0.54061 0.25000 1.00000
  Tl2 Tl 0.54061 0.45939 0.75000 1.00000
  N1 N 0.12127 0.87873 0.25000 1.00000
  N2 N 0.87873 0.12127 0.75000 1.00000
  La1 La 0.48560 0.04153 0.25000 1.00000
  La2 La 0.95847 0.51440 0.25000 1.00000
  La3 La 0.04153 0.48560 0.75000 1.00000
  La4 La 0.51440 0.95847 0.75000 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  La6 La 0.00000 0.00000 0.50000 1.00000
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