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LaTaN2

Alexandria ALEX

Alex-ID: agm005770126 · Space group: Pnma (#62)

Basic Information

Formula
LaTaN2
Alex-ID
agm005770126
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
225.79
ų
Cell a
3.4291
Å
Cell b
5.9223
Å
Cell c
11.1182
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTaN2
La
4.00 · 25.0%
Ta
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.4944
eV/atom
Corrected total energy
-154.6502
eV
Raw total energy
-154.6502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0953
eV
DOS at Fermi level
4.6955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_229_spg62

Decomposition

La3(TaN3)2 Ta2N La4N3

Computed at

2023-07-13 02:45:53.559300

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: agm005770126).

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 agm005770126
data_agm005770126
_cell_length_a     3.42907
_cell_length_b     5.92225
_cell_length_c     11.11824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       225.78726
_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
  La1 La 0.75000 0.07870 0.13528 1.00000
  La2 La 0.25000 0.92130 0.86472 1.00000
  La3 La 0.75000 0.57870 0.36472 1.00000
  La4 La 0.25000 0.42130 0.63528 1.00000
  Ta1 Ta 0.25000 0.57662 0.11147 1.00000
  Ta2 Ta 0.25000 0.07662 0.38853 1.00000
  Ta3 Ta 0.75000 0.42338 0.88853 1.00000
  Ta4 Ta 0.75000 0.92338 0.61147 1.00000
  N1 N 0.75000 0.21040 0.48340 1.00000
  N2 N 0.25000 0.78960 0.51660 1.00000
  N3 N 0.75000 0.71040 0.01660 1.00000
  N4 N 0.25000 0.28960 0.98340 1.00000
  N5 N 0.75000 0.16740 0.75263 1.00000
  N6 N 0.25000 0.33260 0.25263 1.00000
  N7 N 0.75000 0.66740 0.74737 1.00000
  N8 N 0.25000 0.83260 0.24737 1.00000
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