Navigation

HEAS Data Platform · Materials Science Database

Tb3Ho8Er3

Alexandria ALEX

Alex-ID: agm005694756 · Space group: Immm (#71)

Basic Information

Formula
Tb3Ho8Er3
Alex-ID
agm005694756
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
439.38
ų
Cell a
5.5656
Å
Cell b
9.5324
Å
Cell c
9.5324
Å
α angle
101.60
°
β angle
73.03
°
γ angle
73.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ho8Er3
Tb
3.00 · 21.4%
Ho
8.00 · 57.1%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
0.1157
eV/atom
Corrected total energy
-62.5941
eV
Raw total energy
-62.5941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
21.0927
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Tb2Ho7 Tb2Ho5Er2 Ho7Er2

Computed at

2023-06-29 11:38:18.878331

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: agm005694756).

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 agm005694756
data_agm005694756
_cell_length_a     5.56563
_cell_length_b     9.53236
_cell_length_c     9.53235
_cell_angle_alpha  101.60181
_cell_angle_beta   73.02688
_cell_angle_gamma  73.02688
_cell_volume       439.38172
_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 0.00000 1.00000
  Tb2 Tb 0.00000 0.81895 0.18105 1.00000
  Tb3 Tb 1.00000 0.18105 0.81895 1.00000
  Ho1 Ho 0.65868 0.11919 0.56306 1.00000
  Ho2 Ho 0.34132 0.88081 0.43694 1.00000
  Ho3 Ho 0.65868 0.56306 0.11919 1.00000
  Ho4 Ho 0.34132 0.43694 0.88081 1.00000
  Ho5 Ho 0.84171 0.76194 0.55487 1.00000
  Ho6 Ho 0.15829 0.23806 0.44513 1.00000
  Ho7 Ho 0.84171 0.55487 0.76194 1.00000
  Ho8 Ho 0.15829 0.44513 0.23806 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.79662 0.20343 0.20343 1.00000
  Er3 Er 0.20338 0.79657 0.79657 1.00000
Get direct link