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Tb2Ho9Er

Alexandria ALEX

Alex-ID: agm003537101 · Space group: P6/mmm (#191)

Basic Information

Formula
Tb2Ho9Er
Alex-ID
agm003537101
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
371.85
ų
Cell a
3.4698
Å
Cell b
11.1241
Å
Cell c
11.1241
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho9Er
Tb
2.00 · 16.7%
Ho
9.00 · 75.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
0.0601
eV/atom
Corrected total energy
-54.3125
eV
Raw total energy
-54.3125
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8663
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB2C9_9_spg191

Decomposition

Tb2Ho7 Tb2Ho5Er2 Ho7Er2

Computed at

2022-03-19 04:24:45.616131

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: agm003537101).

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 agm003537101
data_agm003537101
_cell_length_a     3.46980
_cell_length_b     11.12415
_cell_length_c     11.12415
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       371.85031
_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 0.33333 0.66667 1.00000
  Tb2 Tb 0.00000 0.66667 0.33333 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.00000 1.00000
  Ho4 Ho 0.50000 0.35069 0.17534 1.00000
  Ho5 Ho 0.50000 0.17535 0.82466 1.00000
  Ho6 Ho 0.50000 0.17535 0.35069 1.00000
  Ho7 Ho 0.50000 0.82465 0.64931 1.00000
  Ho8 Ho 0.50000 0.82465 0.17534 1.00000
  Ho9 Ho 0.50000 0.64931 0.82466 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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