Navigation

HEAS Data Platform · Materials Science Database

TbNdDySe3

Alexandria ALEX

Alex-ID: agm055302425 · Space group: Cmcm (#63)

Basic Information

Formula
TbNdDySe3
Alex-ID
agm055302425
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
299.99
ų
Cell a
9.2339
Å
Cell b
9.2339
Å
Cell c
5.8561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdDySe3
Tb
2.00 · 16.7%
Nd
2.00 · 16.7%
Dy
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.7833
eV/atom
Corrected total energy
-70.3595
eV
Raw total energy
-70.3595
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_518_spg12

Decomposition

Tb2Nd3Se5 NdDy4Se5 Tb4NdSe5

Computed at

2025-03-07 12:12:12

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: agm055302425).

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 agm055302425
data_agm055302425
_cell_length_a     9.23389
_cell_length_b     9.23389
_cell_length_c     5.85607
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07253
_cell_volume       299.99141
_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 0.75255 0.24745 0.75000 1.00000
  Tb2 Tb 0.24745 0.75255 0.25000 1.00000
  Nd1 Nd 0.41792 0.58208 0.75000 1.00000
  Nd2 Nd 0.58208 0.41792 0.25000 1.00000
  Dy1 Dy 0.08020 0.91980 0.75000 1.00000
  Dy2 Dy 0.91980 0.08020 0.25000 1.00000
  Se1 Se 0.75430 0.24570 0.25000 1.00000
  Se2 Se 0.24570 0.75430 0.75000 1.00000
  Se3 Se 0.58802 0.41198 0.75000 1.00000
  Se4 Se 0.41198 0.58802 0.25000 1.00000
  Se5 Se 0.08314 0.91686 0.25000 1.00000
  Se6 Se 0.91686 0.08314 0.75000 1.00000
Get direct link