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LaTb3N4

Alexandria ALEX

Alex-ID: agm006028126 · Space group: P2/c (#13)

Basic Information

Formula
LaTb3N4
Alex-ID
agm006028126
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
256.22
ų
Cell a
6.1673
Å
Cell b
6.1738
Å
Cell c
7.1380
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3N4
N
8.00 · 50.0%
Tb
6.00 · 37.5%
La
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-1.7316
eV/atom
Corrected total energy
-128.9748
eV
Raw total energy
-128.9747
eV

Electronic Structure

Indirect band gap
0.2689
eV
Direct band gap
0.3040
eV
DOS at Fermi level
0.6623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

TbN LaN

Computed at

2023-10-02 00:25:12.886605

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: agm006028126).

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 agm006028126
data_agm006028126
_cell_length_a     6.16726
_cell_length_b     6.17384
_cell_length_c     7.13804
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.48556
_cell_volume       256.21920
_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
  N1 N 0.00710 0.25265 0.62315 1.00000
  N2 N 0.49627 0.26017 0.86331 1.00000
  N3 N 0.50710 0.25265 0.37685 1.00000
  N4 N 0.99627 0.26017 0.13669 1.00000
  N5 N 0.00373 0.73983 0.86331 1.00000
  N6 N 0.49290 0.74735 0.62315 1.00000
  N7 N 0.50373 0.73983 0.13669 1.00000
  N8 N 0.99290 0.74735 0.37685 1.00000
  Tb1 Tb 0.75000 0.00000 0.37744 1.00000
  Tb2 Tb 0.25000 0.00000 0.62256 1.00000
  Tb3 Tb 0.75000 0.50000 0.62446 1.00000
  Tb4 Tb 0.75000 0.50000 0.13243 1.00000
  Tb5 Tb 0.25000 0.50000 0.37554 1.00000
  Tb6 Tb 0.25000 0.50000 0.86757 1.00000
  La1 La 0.75000 0.00000 0.87325 1.00000
  La2 La 0.25000 0.00000 0.12675 1.00000
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