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La3TlN

Alexandria ALEX

Alex-ID: agm003106956 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
La3TlN
Alex-ID
agm003106956
Elements
3
Sites
20
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
631.31
ų
Cell a
9.6291
Å
Cell b
9.6291
Å
Cell c
9.6291
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TlN
Tl
4.00 · 20.0%
N
4.00 · 20.0%
La
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4042
eV/atom
Formation energy
-0.5155
eV/atom
Corrected total energy
-110.7149
eV
Raw total energy
-110.7149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4027
Total magnetisation
4.2682
μB

Additional Information

Prototype ID

ABC3_47_spg227

Decomposition

La3TlN

Computed at

2016-02-12 16:47:18

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: agm003106956).

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 agm003106956
data_agm003106956
_cell_length_a     9.62909
_cell_length_b     9.62909
_cell_length_c     9.62909
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       631.30804
_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 0.62500 0.62500 0.62500 1.00000
  Tl2 Tl 0.62500 0.12500 0.62500 1.00000
  Tl3 Tl 0.12500 0.62500 0.62500 1.00000
  Tl4 Tl 0.62500 0.62500 0.12500 1.00000
  N1 N 0.12500 0.12500 0.12500 1.00000
  N2 N 0.12500 0.62500 0.12500 1.00000
  N3 N 0.62500 0.12500 0.12500 1.00000
  N4 N 0.12500 0.12500 0.62500 1.00000
  La1 La 0.80911 0.19089 0.19089 1.00000
  La2 La 0.05911 0.44089 0.44089 1.00000
  La3 La 0.44089 0.44089 0.05911 1.00000
  La4 La 0.44089 0.05911 0.05911 1.00000
  La5 La 0.05911 0.44089 0.05911 1.00000
  La6 La 0.80911 0.19089 0.80911 1.00000
  La7 La 0.44089 0.05911 0.44089 1.00000
  La8 La 0.05911 0.05911 0.44089 1.00000
  La9 La 0.19089 0.80911 0.19089 1.00000
  La10 La 0.19089 0.80911 0.80911 1.00000
  La11 La 0.19089 0.19089 0.80911 1.00000
  La12 La 0.80911 0.80911 0.19089 1.00000
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