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Th2Zn(TeN)2

Alexandria ALEX

Alex-ID: agm024398829 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Th2Zn(TeN)2
Alex-ID
agm024398829
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.82
ų
Cell a
6.0935
Å
Cell b
6.0935
Å
Cell c
7.9386
Å
α angle
59.67
°
β angle
120.33
°
γ angle
140.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Zn(TeN)2
Th
2.00 · 28.6%
Zn
1.00 · 14.3%
Te
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1416
eV/atom
Formation energy
-1.3991
eV/atom
Corrected total energy
-48.1050
eV
Raw total energy
-48.1050
eV

Electronic Structure

Indirect band gap
1.1524
eV
Direct band gap
1.1524
eV
DOS at Fermi level
-0.0016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Th2TeN2 ZnTe

Computed at

2024-10-28 13:43:00

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: agm024398829).

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 agm024398829
data_agm024398829
_cell_length_a     6.09350
_cell_length_b     6.09350
_cell_length_c     7.93857
_cell_angle_alpha  59.67124
_cell_angle_beta   120.32876
_cell_angle_gamma  140.94426
_cell_volume       156.81782
_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 0.80189 0.19811 0.72269 1.00000
  Th2 Th 0.19811 0.80189 0.27731 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.42792 0.57208 0.15011 1.00000
  Te2 Te 0.57208 0.42792 0.84989 1.00000
  N1 N 0.80746 0.19254 0.43001 1.00000
  N2 N 0.19254 0.80746 0.56999 1.00000
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