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La2Ta(AsN)2

Alexandria ALEX

Alex-ID: agm017397726 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Ta(AsN)2
Alex-ID
agm017397726
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.69
ų
Cell a
6.3029
Å
Cell b
6.3029
Å
Cell c
6.4189
Å
α angle
66.49
°
β angle
113.51
°
γ angle
142.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ta(AsN)2
La
2.00 · 28.6%
Ta
1.00 · 14.3%
As
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1540
eV/atom
Formation energy
-1.2673
eV/atom
Corrected total energy
-55.7829
eV
Raw total energy
-55.7829
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_49_spg12

Decomposition

Ta3N5 La3(TaN3)2 LaAs2 LaAs

Computed at

2025-01-15 04:51:53

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: agm017397726).

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 agm017397726
data_agm017397726
_cell_length_a     6.30286
_cell_length_b     6.30286
_cell_length_c     6.41890
_cell_angle_alpha  66.49349
_cell_angle_beta   113.50651
_cell_angle_gamma  142.85213
_cell_volume       139.69136
_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 0.79495 0.20505 0.26579 1.00000
  La2 La 0.20505 0.79495 0.73421 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  As1 As 0.46492 0.53508 0.68095 1.00000
  As2 As 0.53508 0.46492 0.31905 1.00000
  N1 N 0.81797 0.18203 0.90797 1.00000
  N2 N 0.18203 0.81797 0.09203 1.00000
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