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TbHo7Er12

Alexandria ALEX

Alex-ID: agm005798232 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
TbHo7Er12
Alex-ID
agm005798232
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
642.86
ų
Cell a
6.6287
Å
Cell b
10.8105
Å
Cell c
10.8105
Å
α angle
64.07
°
β angle
78.21
°
γ angle
101.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo7Er12
Tb
1.00 · 5.0%
Ho
7.00 · 35.0%
Er
12.00 · 60.0%

Energy & Stability

Energy above hull
0.3509
eV/atom
Formation energy
0.3456
eV/atom
Corrected total energy
-84.5245
eV
Raw total energy
-84.5245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.6756
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_97_spg148

Decomposition

Tb2Ho5Er2 Ho7Er2 HoEr5

Computed at

2023-07-16 12:28:04.479849

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: agm005798232).

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 agm005798232
data_agm005798232
_cell_length_a     6.62872
_cell_length_b     10.81047
_cell_length_c     10.81047
_cell_angle_alpha  64.06598
_cell_angle_beta   78.20610
_cell_angle_gamma  101.79391
_cell_volume       642.86066
_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 0.78973 0.16622 0.13879 1.00000
  Ho2 Ho 0.07148 0.86121 0.30501 1.00000
  Ho3 Ho 0.37649 0.30501 0.83378 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.62351 0.69499 0.16622 1.00000
  Ho6 Ho 0.92852 0.13879 0.69499 1.00000
  Ho7 Ho 0.21027 0.83378 0.86121 1.00000
  Er1 Er 0.73454 0.48000 0.06164 1.00000
  Er2 Er 0.20382 0.93836 0.54163 1.00000
  Er3 Er 0.28495 0.21478 0.21231 1.00000
  Er4 Er 0.50274 0.78769 0.42710 1.00000
  Er5 Er 0.74546 0.54163 0.52000 1.00000
  Er6 Er 0.92984 0.42710 0.78522 1.00000
  Er7 Er 0.07016 0.57290 0.21478 1.00000
  Er8 Er 0.25454 0.45837 0.48000 1.00000
  Er9 Er 0.49726 0.21231 0.57290 1.00000
  Er10 Er 0.71505 0.78522 0.78769 1.00000
  Er11 Er 0.79618 0.06164 0.45837 1.00000
  Er12 Er 0.26546 0.52000 0.93836 1.00000
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