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ThZrTeN2

Alexandria ALEX

Alex-ID: agm005010494 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ThZrTeN2
Alex-ID
agm005010494
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.16
ų
Cell a
4.1432
Å
Cell b
6.9695
Å
Cell c
7.7951
Å
α angle
109.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZrTeN2
Th
2.00 · 20.0%
Zr
2.00 · 20.0%
Te
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.7280
eV/atom
Corrected total energy
-87.3141
eV
Raw total energy
-87.3141
eV

Electronic Structure

Indirect band gap
1.0716
eV
Direct band gap
1.6334
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1753_spg11

Decomposition

Zr2TeN2 Th2TeN2

Computed at

2022-07-04 17:59:45.948489

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: agm005010494).

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 agm005010494
data_agm005010494
_cell_length_a     4.14317
_cell_length_b     6.96949
_cell_length_c     7.79510
_cell_angle_alpha  109.51120
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       212.16436
_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 0.25000 0.67722 0.92840 1.00000
  Th2 Th 0.75000 0.32278 0.07160 1.00000
  Zr1 Zr 0.25000 0.63392 0.41717 1.00000
  Zr2 Zr 0.75000 0.36608 0.58283 1.00000
  Te1 Te 0.25000 0.03820 0.73198 1.00000
  Te2 Te 0.75000 0.96180 0.26802 1.00000
  N1 N 0.75000 0.51423 0.38708 1.00000
  N2 N 0.25000 0.48577 0.61292 1.00000
  N3 N 0.75000 0.51711 0.87297 1.00000
  N4 N 0.25000 0.48289 0.12703 1.00000
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