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TbNd2Se3

Alexandria ALEX

Alex-ID: agm034388734 · Space group: I4/mmm (#139)

Basic Information

Formula
TbNd2Se3
Alex-ID
agm034388734
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
155.98
ų
Cell a
9.3855
Å
Cell b
9.3855
Å
Cell c
9.3855
Å
α angle
154.24
°
β angle
154.24
°
γ angle
36.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2Se3
Tb
1.00 · 16.7%
Nd
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-1.8030
eV/atom
Corrected total energy
-35.4667
eV
Raw total energy
-35.4667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5120
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

TbNd4Se5 Tb2Nd3Se5

Computed at

2025-01-25 03:38:58

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: agm034388734).

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 agm034388734
data_agm034388734
_cell_length_a     9.38546
_cell_length_b     9.38546
_cell_length_c     9.38546
_cell_angle_alpha  154.23647
_cell_angle_beta   154.23647
_cell_angle_gamma  36.75599
_cell_volume       155.97924
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.67201 0.67201 0.00000 1.00000
  Nd2 Nd 0.32799 0.32799 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83923 0.83923 0.00000 1.00000
  Se3 Se 0.16077 0.16077 0.00000 1.00000
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