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Tb4HoEr2

Alexandria ALEX

Alex-ID: agm044468024 · Space group: R3m (#160)

Basic Information

Formula
Tb4HoEr2
Alex-ID
agm044468024
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
221.37
ų
Cell a
19.6319
Å
Cell b
19.6319
Å
Cell c
19.6319
Å
α angle
10.58
°
β angle
10.58
°
γ angle
10.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4HoEr2
Tb
4.00 · 57.1%
Ho
1.00 · 14.3%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-32.0883
eV
Raw total energy
-32.0883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.3298
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

AB2C4_85_spg160

Decomposition

Tb2HoEr6 Tb5Er4 Tb2Ho

Computed at

2025-04-19 10:15:04

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: agm044468024).

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 agm044468024
data_agm044468024
_cell_length_a     19.63191
_cell_length_b     19.63191
_cell_length_c     19.63191
_cell_angle_alpha  10.57617
_cell_angle_beta   10.57617
_cell_angle_gamma  10.57617
_cell_volume       221.37236
_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 0.32894 0.32894 0.32894 1.00000
  Tb2 Tb 0.61424 0.61424 0.61424 1.00000
  Tb3 Tb 0.51950 0.51950 0.51950 1.00000
  Tb4 Tb 0.42410 0.42410 0.42410 1.00000
  Ho1 Ho 0.13882 0.13882 0.13882 1.00000
  Er1 Er 0.23354 0.23354 0.23354 1.00000
  Er2 Er 0.70945 0.70945 0.70945 1.00000
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