Navigation

HEAS Data Platform · Materials Science Database

Tb5(HoEr6)2

Alexandria ALEX

Alex-ID: agm005667263 · Space group: P-1 (#2)

Basic Information

Formula
Tb5(HoEr6)2
Alex-ID
agm005667263
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
590.98
ų
Cell a
6.4334
Å
Cell b
8.7819
Å
Cell c
11.7350
Å
α angle
115.12
°
β angle
99.00
°
γ angle
82.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(HoEr6)2
Tb
5.00 · 26.3%
Ho
2.00 · 10.5%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
0.0922
eV/atom
Corrected total energy
-85.3205
eV
Raw total energy
-85.3205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_341_spg2

Decomposition

Tb2HoEr6 Tb5Er4 Tb2Ho

Computed at

2023-06-26 12:47:45.293200

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: agm005667263).

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 agm005667263
data_agm005667263
_cell_length_a     6.43335
_cell_length_b     8.78192
_cell_length_c     11.73497
_cell_angle_alpha  115.11817
_cell_angle_beta   98.99902
_cell_angle_gamma  82.04084
_cell_volume       590.97923
_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 0.48562 0.67259 0.78036 1.00000
  Tb2 Tb 0.19676 0.70893 0.19668 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.80324 0.29107 0.80332 1.00000
  Tb5 Tb 0.51438 0.32741 0.21964 1.00000
  Ho1 Ho 0.73674 0.01414 0.96052 1.00000
  Ho2 Ho 0.26326 0.98586 0.03948 1.00000
  Er1 Er 0.94794 0.11295 0.26920 1.00000
  Er2 Er 0.03301 0.62860 0.86982 1.00000
  Er3 Er 0.66480 0.70593 0.07779 1.00000
  Er4 Er 0.22252 0.55915 0.45897 1.00000
  Er5 Er 0.70364 0.68783 0.36197 1.00000
  Er6 Er 0.52273 0.93960 0.63720 1.00000
  Er7 Er 0.47727 0.06040 0.36280 1.00000
  Er8 Er 0.77748 0.44085 0.54103 1.00000
  Er9 Er 0.29636 0.31217 0.63803 1.00000
  Er10 Er 0.96699 0.37140 0.13018 1.00000
  Er11 Er 0.33520 0.29407 0.92221 1.00000
  Er12 Er 0.05206 0.88705 0.73080 1.00000
Get direct link