Navigation

HEAS Data Platform · Materials Science Database

Tb3(Ho2Er)4

Alexandria ALEX

Alex-ID: agm005707334 · Space group: R-3m (#166)

Basic Information

Formula
Tb3(Ho2Er)4
Alex-ID
agm005707334
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
474.88
ų
Cell a
6.8656
Å
Cell b
6.8656
Å
Cell c
12.2896
Å
α angle
73.78
°
β angle
73.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Ho2Er)4
Tb
3.00 · 20.0%
Ho
8.00 · 53.3%
Er
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1587
eV/atom
Formation energy
0.1538
eV/atom
Corrected total energy
-66.4697
eV
Raw total energy
-66.4697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0916
Total magnetisation
0.0191
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Tb2Ho5Er2 Ho7Er2 HoEr5

Computed at

2023-06-29 19:17:44.388106

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: agm005707334).

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 agm005707334
data_agm005707334
_cell_length_a     6.86565
_cell_length_b     6.86565
_cell_length_c     12.28965
_cell_angle_alpha  73.77999
_cell_angle_beta   73.77999
_cell_angle_gamma  60.00002
_cell_volume       474.87526
_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
  Ho1 Ho 0.24540 0.24540 0.26381 1.00000
  Ho2 Ho 0.24868 0.75069 0.24995 1.00000
  Ho3 Ho 0.75069 0.75069 0.24995 1.00000
  Ho4 Ho 0.75069 0.24868 0.24995 1.00000
  Ho5 Ho 0.75460 0.75460 0.73619 1.00000
  Ho6 Ho 0.75132 0.24931 0.75005 1.00000
  Ho7 Ho 0.24931 0.24931 0.75005 1.00000
  Ho8 Ho 0.24931 0.75132 0.75005 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.33624 0.33624 0.99129 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Er4 Er 0.66376 0.66376 0.00871 1.00000
Get direct link