Navigation

HEAS Data Platform · Materials Science Database

ThSbTe2N

Alexandria ALEX

Alex-ID: agm004991663 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ThSbTe2N
Alex-ID
agm004991663
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
284.35
ų
Cell a
4.2281
Å
Cell b
4.2281
Å
Cell c
15.9062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSbTe2N
Th
2.00 · 20.0%
Sb
2.00 · 20.0%
Te
4.00 · 40.0%
N
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-0.9999
eV/atom
Corrected total energy
-61.5602
eV
Raw total energy
-61.5602
eV

Electronic Structure

Indirect band gap
0.2360
eV
Direct band gap
0.2478
eV
DOS at Fermi level
1.1530
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_19_spg129

Decomposition

Sb2Te3 Th2TeN2

Computed at

2022-07-04 19:26:49.512586

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: agm004991663).

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 agm004991663
data_agm004991663
_cell_length_a     4.22811
_cell_length_b     4.22811
_cell_length_c     15.90618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.35276
_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
  Th1 Th 0.50000 0.00000 0.56970 1.00000
  Th2 Th 0.00000 0.50000 0.43030 1.00000
  Sb1 Sb 0.50000 0.00000 0.13762 1.00000
  Sb2 Sb 0.00000 0.50000 0.86238 1.00000
  Te1 Te 0.00000 0.50000 0.68529 1.00000
  Te2 Te 0.00000 0.50000 0.09806 1.00000
  Te3 Te 0.50000 0.00000 0.90194 1.00000
  Te4 Te 0.50000 0.00000 0.31471 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
Get direct link