Navigation

HEAS Data Platform · Materials Science Database

TbNd3Se4

Alexandria ALEX

Alex-ID: agm006015348 · Space group: P2/c (#13)

Basic Information

Formula
TbNd3Se4
Alex-ID
agm006015348
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
418.48
ų
Cell a
7.2788
Å
Cell b
7.3198
Å
Cell c
8.3192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3Se4
Nd
6.00 · 37.5%
Tb
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-1.8181
eV/atom
Corrected total energy
-94.9137
eV
Raw total energy
-94.9137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
7.5770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

TbNd4Se5 Tb2Nd3Se5

Computed at

2023-10-05 12:18:23.214391

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: agm006015348).

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 agm006015348
data_agm006015348
_cell_length_a     7.27881
_cell_length_b     7.31985
_cell_length_c     8.31918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.24302
_cell_volume       418.47988
_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
  Nd1 Nd 0.75000 0.00000 0.37618 1.00000
  Nd2 Nd 0.25000 0.00000 0.62382 1.00000
  Nd3 Nd 0.75000 0.50000 0.62322 1.00000
  Nd4 Nd 0.75000 0.50000 0.12626 1.00000
  Nd5 Nd 0.25000 0.50000 0.37678 1.00000
  Nd6 Nd 0.25000 0.50000 0.87374 1.00000
  Tb1 Tb 0.75000 0.00000 0.87370 1.00000
  Tb2 Tb 0.25000 0.00000 0.12630 1.00000
  Se1 Se 0.99545 0.24562 0.62970 1.00000
  Se2 Se 0.50032 0.24156 0.87943 1.00000
  Se3 Se 0.49545 0.24562 0.37030 1.00000
  Se4 Se 0.00032 0.24156 0.12057 1.00000
  Se5 Se 0.99968 0.75844 0.87943 1.00000
  Se6 Se 0.50455 0.75438 0.62970 1.00000
  Se7 Se 0.49968 0.75844 0.12057 1.00000
  Se8 Se 0.00455 0.75438 0.37030 1.00000
Get direct link