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LaTa2N

Alexandria ALEX

Alex-ID: agm002862012 · Space group: Fd-3m (#227)

Basic Information

Formula
LaTa2N
Alex-ID
agm002862012
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
187.71
ų
Cell a
6.4211
Å
Cell b
6.4211
Å
Cell c
6.4297
Å
α angle
60.04
°
β angle
60.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTa2N
N
2.00 · 25.0%
La
2.00 · 25.0%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6221
eV/atom
Formation energy
-0.1637
eV/atom
Corrected total energy
-74.4796
eV
Raw total energy
-74.4796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
8.7258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Ta2N La

Computed at

2016-12-17 17:06:31

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: agm002862012).

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 agm002862012
data_agm002862012
_cell_length_a     6.42112
_cell_length_b     6.42112
_cell_length_c     6.42973
_cell_angle_alpha  60.04429
_cell_angle_beta   60.04429
_cell_angle_gamma  90.00000
_cell_volume       187.70690
_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 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.37572 0.12500 0.25000 1.00000
  Ta2 Ta 0.37428 0.62500 0.25000 1.00000
  Ta3 Ta 0.37500 0.62428 0.75000 1.00000
  Ta4 Ta 0.87500 0.62572 0.75000 1.00000
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