Navigation

HEAS Data Platform · Materials Science Database

LaTaSN2

Alexandria ALEX

Alex-ID: agm021752002 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LaTaSN2
Alex-ID
agm021752002
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
201.08
ų
Cell a
7.5499
Å
Cell b
4.1648
Å
Cell c
7.6546
Å
α angle
90.00
°
β angle
123.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTaSN2
La
2.00 · 20.0%
Ta
2.00 · 20.0%
S
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-1.7468
eV/atom
Corrected total energy
-91.0932
eV
Raw total energy
-89.7662
eV

Electronic Structure

Indirect band gap
1.8920
eV
Direct band gap
2.0804
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_99_spg63

Decomposition

La2S3 La3Ta2S2N5 Ta3N5

Computed at

2025-03-12 02:29:29

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: agm021752002).

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 agm021752002
data_agm021752002
_cell_length_a     7.54994
_cell_length_b     4.16476
_cell_length_c     7.65456
_cell_angle_alpha  90.00000
_cell_angle_beta   123.33927
_cell_angle_gamma  90.00000
_cell_volume       201.07790
_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 0.30542 0.25000 0.02592 1.00000
  La2 La 0.69458 0.75000 0.97408 1.00000
  Ta1 Ta 0.37775 0.25000 0.54458 1.00000
  Ta2 Ta 0.62225 0.75000 0.45542 1.00000
  S1 S 0.02535 0.25000 0.24068 1.00000
  S2 S 0.97465 0.75000 0.75932 1.00000
  N1 N 0.42649 0.75000 0.55517 1.00000
  N2 N 0.57351 0.25000 0.44483 1.00000
  N3 N 0.51049 0.75000 0.15896 1.00000
  N4 N 0.48951 0.25000 0.84104 1.00000
Get direct link