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TbThTeN2

Alexandria ALEX

Alex-ID: agm005010518 · Space group: P2_1/m (#11)

Basic Information

Formula
TbThTeN2
Alex-ID
agm005010518
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
231.85
ų
Cell a
4.1117
Å
Cell b
7.2970
Å
Cell c
8.0954
Å
α angle
107.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbThTeN2
Tb
2.00 · 20.0%
Th
2.00 · 20.0%
Te
2.00 · 20.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-1.5703
eV/atom
Corrected total energy
-77.9054
eV
Raw total energy
-77.9054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
8.2660
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

ABCD2_1922_spg11

Decomposition

TbN Th2TeN2 Tb4Te3N2 TeN2

Computed at

2022-07-04 17:54:27.770072

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: agm005010518).

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 agm005010518
data_agm005010518
_cell_length_a     4.11169
_cell_length_b     7.29702
_cell_length_c     8.09542
_cell_angle_alpha  107.34034
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.84899
_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
  Tb1 Tb 0.25000 0.64767 0.41355 1.00000
  Tb2 Tb 0.75000 0.35233 0.58645 1.00000
  Th1 Th 0.25000 0.66567 0.92064 1.00000
  Th2 Th 0.75000 0.33433 0.07936 1.00000
  Te1 Te 0.25000 0.04317 0.74913 1.00000
  Te2 Te 0.75000 0.95683 0.25087 1.00000
  N1 N 0.75000 0.49422 0.37042 1.00000
  N2 N 0.25000 0.50578 0.62958 1.00000
  N3 N 0.75000 0.51625 0.88257 1.00000
  N4 N 0.25000 0.48375 0.11743 1.00000
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