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Tb(Ho4Er3)2

Alexandria ALEX

Alex-ID: agm003699731 · Space group: R-3 (#148)

Basic Information

Formula
Tb(Ho4Er3)2
Alex-ID
agm003699731
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
468.74
ų
Cell a
8.9317
Å
Cell b
8.9317
Å
Cell c
8.5220
Å
α angle
58.40
°
β angle
58.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Ho4Er3)2
Tb
1.00 · 6.7%
Ho
8.00 · 53.3%
Er
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
0.1333
eV/atom
Corrected total energy
-66.6379
eV
Raw total energy
-66.6379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6648
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

Tb2Ho5Er2 Ho7Er2 HoEr5

Computed at

2022-04-13 15:49:28.645744

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: agm003699731).

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 agm003699731
data_agm003699731
_cell_length_a     8.93168
_cell_length_b     8.93168
_cell_length_c     8.52201
_cell_angle_alpha  58.39664
_cell_angle_beta   58.39664
_cell_angle_gamma  60.00000
_cell_volume       468.73985
_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 0.00000 1.00000
  Ho1 Ho 0.25650 0.27908 0.57452 1.00000
  Ho2 Ho 0.72092 0.11011 0.42548 1.00000
  Ho3 Ho 0.11011 0.74350 0.42548 1.00000
  Ho4 Ho 0.57656 0.57656 0.27033 1.00000
  Ho5 Ho 0.42344 0.42344 0.72967 1.00000
  Ho6 Ho 0.88989 0.25650 0.57452 1.00000
  Ho7 Ho 0.27908 0.88989 0.57452 1.00000
  Ho8 Ho 0.74350 0.72092 0.42548 1.00000
  Er1 Er 0.46007 0.89048 0.87865 1.00000
  Er2 Er 0.10952 0.22921 0.12135 1.00000
  Er3 Er 0.22921 0.53993 0.12135 1.00000
  Er4 Er 0.77079 0.46007 0.87865 1.00000
  Er5 Er 0.89048 0.77079 0.87865 1.00000
  Er6 Er 0.53993 0.10952 0.12135 1.00000
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