Navigation

HEAS Data Platform · Materials Science Database

Tb2Ho5Er12

Alexandria ALEX

Alex-ID: agm005667316 · Space group: P-1 (#2)

Basic Information

Formula
Tb2Ho5Er12
Alex-ID
agm005667316
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
580.14
ų
Cell a
6.0771
Å
Cell b
10.5239
Å
Cell c
12.6348
Å
α angle
133.82
°
β angle
94.72
°
γ angle
84.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5Er12
Tb
2.00 · 10.5%
Ho
5.00 · 26.3%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
0.0228
eV/atom
Corrected total energy
-86.4788
eV
Raw total energy
-86.4788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2266
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

Tb2Ho5Er2 HoEr5 Tb2Ho

Computed at

2023-06-26 11:44:50.462652

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: agm005667316).

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 agm005667316
data_agm005667316
_cell_length_a     6.07708
_cell_length_b     10.52395
_cell_length_c     12.63481
_cell_angle_alpha  133.81894
_cell_angle_beta   94.72046
_cell_angle_gamma  84.41123
_cell_volume       580.14309
_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 0.57910 0.84207 0.81565 1.00000
  Tb2 Tb 0.42090 0.15793 0.18435 1.00000
  Ho1 Ho 0.26302 0.47343 0.55257 1.00000
  Ho2 Ho 0.15806 0.68413 0.13173 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.84194 0.31587 0.86827 1.00000
  Ho5 Ho 0.73698 0.52657 0.44743 1.00000
  Er1 Er 0.94729 0.10516 0.28981 1.00000
  Er2 Er 0.10521 0.78902 0.92098 1.00000
  Er3 Er 0.63172 0.73623 0.02624 1.00000
  Er4 Er 0.21038 0.57944 0.34206 1.00000
  Er5 Er 0.68413 0.63187 0.23676 1.00000
  Er6 Er 0.52617 0.94775 0.60509 1.00000
  Er7 Er 0.47383 0.05225 0.39491 1.00000
  Er8 Er 0.78962 0.42056 0.65794 1.00000
  Er9 Er 0.31587 0.36813 0.76324 1.00000
  Er10 Er 0.89479 0.21098 0.07902 1.00000
  Er11 Er 0.36828 0.26377 0.97376 1.00000
  Er12 Er 0.05271 0.89484 0.71019 1.00000
Get direct link