Navigation

HEAS Data Platform · Materials Science Database

Tb2Ho5Er4

Alexandria ALEX

Alex-ID: agm005651902 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Ho5Er4
Alex-ID
agm005651902
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.95
ų
Cell a
3.5109
Å
Cell b
9.3039
Å
Cell c
11.6617
Å
α angle
106.40
°
β angle
81.39
°
γ angle
112.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5Er4
Tb
2.00 · 18.2%
Ho
5.00 · 45.5%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-50.1830
eV
Raw total energy
-50.1830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2684
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

Tb2Ho5Er2 HoEr5 Tb2Ho

Computed at

2023-06-24 08:42:46.511137

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: agm005651902).

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 agm005651902
data_agm005651902
_cell_length_a     3.51093
_cell_length_b     9.30390
_cell_length_c     11.66167
_cell_angle_alpha  106.40349
_cell_angle_beta   81.38931
_cell_angle_gamma  112.19734
_cell_volume       337.94746
_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 0.86337 0.27273 0.81820 1.00000
  Tb2 Tb 0.13663 0.72727 0.18180 1.00000
  Ho1 Ho 0.95540 0.09177 0.27285 1.00000
  Ho2 Ho 0.04460 0.90823 0.72715 1.00000
  Ho3 Ho 0.59021 0.81760 0.45493 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.40979 0.18240 0.54507 1.00000
  Er1 Er 0.77263 0.45455 0.36385 1.00000
  Er2 Er 0.31775 0.36365 0.09154 1.00000
  Er3 Er 0.22737 0.54545 0.63615 1.00000
  Er4 Er 0.68225 0.63635 0.90846 1.00000
Get direct link