Navigation

HEAS Data Platform · Materials Science Database

Tb2Nd(HoSe2)3

Alexandria ALEX

Alex-ID: agm026985644 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd(HoSe2)3
Alex-ID
agm026985644
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.20
ų
Cell a
9.1637
Å
Cell b
9.1637
Å
Cell c
8.2338
Å
α angle
76.85
°
β angle
103.15
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd(HoSe2)3
Tb
2.00 · 16.7%
Nd
1.00 · 8.3%
Ho
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.7556
eV/atom
Corrected total energy
-69.7837
eV
Raw total energy
-69.7837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
6.4180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NdHoSe2 NdHo4Se5 Tb4HoSe5

Computed at

2025-01-25 04:01:55

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: agm026985644).

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 agm026985644
data_agm026985644
_cell_length_a     9.16374
_cell_length_b     9.16374
_cell_length_c     8.23376
_cell_angle_alpha  76.85304
_cell_angle_beta   103.14696
_cell_angle_gamma  154.23955
_cell_volume       292.20499
_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 0.83519 0.16481 0.16908 1.00000
  Tb2 Tb 0.16481 0.83519 0.83092 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.83672 0.16328 0.66700 1.00000
  Ho3 Ho 0.16328 0.83672 0.33300 1.00000
  Se1 Se 0.32807 0.67193 0.41655 1.00000
  Se2 Se 0.66676 0.33324 0.08576 1.00000
  Se3 Se 0.67193 0.32807 0.58345 1.00000
  Se4 Se 0.99995 0.00005 0.76076 1.00000
  Se5 Se 0.00005 0.99995 0.23924 1.00000
  Se6 Se 0.33324 0.66676 0.91424 1.00000
Get direct link