Navigation

HEAS Data Platform · Materials Science Database

Tb(HoCd3)2

Alexandria ALEX

Alex-ID: agm005606537 · Space group: P6/mmm (#191)

Basic Information

Formula
Tb(HoCd3)2
Alex-ID
agm005606537
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
219.69
ų
Cell a
3.4191
Å
Cell b
8.6136
Å
Cell c
8.6136
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(HoCd3)2
Tb
1.00 · 11.1%
Ho
2.00 · 22.2%
Cd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-0.3062
eV/atom
Corrected total energy
-22.0869
eV
Raw total energy
-22.0869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3537
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

TbHoCd4 HoCd2

Computed at

2023-07-06 16:00:51.871958

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: agm005606537).

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 agm005606537
data_agm005606537
_cell_length_a     3.41909
_cell_length_b     8.61357
_cell_length_c     8.61359
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       219.68900
_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 1.00000 1.00000
  Ho1 Ho 0.00000 0.33333 0.66667 1.00000
  Ho2 Ho 1.00000 0.66667 0.33333 1.00000
  Cd1 Cd 0.50000 0.33407 0.33407 1.00000
  Cd2 Cd 0.50000 0.66593 0.66593 1.00000
  Cd3 Cd 0.50000 1.00000 0.66593 1.00000
  Cd4 Cd 0.50000 0.66593 1.00000 1.00000
  Cd5 Cd 0.50000 0.33407 1.00000 1.00000
  Cd6 Cd 0.50000 1.00000 0.33407 1.00000
Get direct link