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Tb3Nd5Se8

Alexandria ALEX

Alex-ID: agm005712840 · Space group: R-3m (#166)

Basic Information

Formula
Tb3Nd5Se8
Alex-ID
agm005712840
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.85
ų
Cell a
8.3281
Å
Cell b
8.3281
Å
Cell c
8.4019
Å
α angle
60.29
°
β angle
60.29
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd5Se8
Tb
3.00 · 18.8%
Nd
5.00 · 31.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.8042
eV/atom
Corrected total energy
-94.5512
eV
Raw total energy
-94.5512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

TbNd4Se5 Tb2Nd3Se5

Computed at

2023-06-30 16:14:40.754086

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: agm005712840).

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 agm005712840
data_agm005712840
_cell_length_a     8.32814
_cell_length_b     8.32814
_cell_length_c     8.40188
_cell_angle_alpha  60.28989
_cell_angle_beta   60.28988
_cell_angle_gamma  59.99998
_cell_volume       413.85371
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Nd5 Nd 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.25006 0.25006 0.74103 1.00000
  Se2 Se 0.25006 0.75884 0.74103 1.00000
  Se3 Se 0.75884 0.25006 0.74103 1.00000
  Se4 Se 0.75434 0.75434 0.73697 1.00000
  Se5 Se 0.74994 0.74994 0.25897 1.00000
  Se6 Se 0.74994 0.24116 0.25897 1.00000
  Se7 Se 0.24116 0.74994 0.25897 1.00000
  Se8 Se 0.24566 0.24566 0.26303 1.00000
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