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Tb2Ho5Er3

Alexandria ALEX

Alex-ID: agm005604012 · Space group: C2/c (#15)

Basic Information

Formula
Tb2Ho5Er3
Alex-ID
agm005604012
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
638.56
ų
Cell a
9.3642
Å
Cell b
9.4062
Å
Cell c
11.0046
Å
α angle
125.75
°
β angle
125.66
°
γ angle
68.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho5Er3
Tb
4.00 · 20.0%
Ho
10.00 · 50.0%
Er
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
0.2048
eV/atom
Corrected total energy
-87.5966
eV
Raw total energy
-87.5966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
37.8380
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb2Ho5Er2 HoEr5 Tb2Ho

Computed at

2023-06-25 14:50:39.234430

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: agm005604012).

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 agm005604012
data_agm005604012
_cell_length_a     9.36422
_cell_length_b     9.40616
_cell_length_c     11.00464
_cell_angle_alpha  125.74864
_cell_angle_beta   125.66375
_cell_angle_gamma  68.36624
_cell_volume       638.55706
_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 0.77950 0.01456 0.74769 1.00000
  Tb2 Tb 0.22050 0.98544 0.25231 1.00000
  Tb3 Tb 0.46819 0.73312 0.74769 1.00000
  Tb4 Tb 0.53181 0.26688 0.25231 1.00000
  Ho1 Ho 0.27822 0.52822 0.05645 1.00000
  Ho2 Ho 0.72178 0.47178 0.94355 1.00000
  Ho3 Ho 0.01936 0.76936 0.53872 1.00000
  Ho4 Ho 0.52397 0.27397 0.54795 1.00000
  Ho5 Ho 0.98064 0.23064 0.46128 1.00000
  Ho6 Ho 0.47603 0.72603 0.45205 1.00000
  Ho7 Ho 0.86508 0.61231 0.76048 1.00000
  Ho8 Ho 0.13492 0.38769 0.23952 1.00000
  Ho9 Ho 0.39540 0.14817 0.76048 1.00000
  Ho10 Ho 0.60460 0.85183 0.23952 1.00000
  Er1 Er 0.22688 0.97688 0.95376 1.00000
  Er2 Er 0.77312 0.02312 0.04624 1.00000
  Er3 Er 0.73019 0.46349 0.24167 1.00000
  Er4 Er 0.26981 0.53651 0.75833 1.00000
  Er5 Er 0.01148 0.77818 0.24167 1.00000
  Er6 Er 0.98852 0.22182 0.75833 1.00000
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