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Tb5Ho2Er3

Alexandria ALEX

Alex-ID: agm005603985 · Space group: C2/c (#15)

Basic Information

Formula
Tb5Ho2Er3
Alex-ID
agm005603985
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
645.00
ų
Cell a
9.4558
Å
Cell b
9.4751
Å
Cell c
9.3985
Å
α angle
108.29
°
β angle
108.21
°
γ angle
112.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Ho2Er3
Tb
10.00 · 50.0%
Ho
4.00 · 20.0%
Er
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2096
eV/atom
Formation energy
0.2043
eV/atom
Corrected total energy
-87.9277
eV
Raw total energy
-87.9277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
38.9824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb2HoEr6 Tb5Er4 Tb2Ho

Computed at

2023-06-25 14:16:58.010894

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: agm005603985).

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 agm005603985
data_agm005603985
_cell_length_a     9.45577
_cell_length_b     9.47510
_cell_length_c     9.39847
_cell_angle_alpha  108.29189
_cell_angle_beta   108.20633
_cell_angle_gamma  112.21808
_cell_volume       644.99598
_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 0.22180 0.47180 0.94360 1.00000
  Tb2 Tb 0.77820 0.52820 0.05640 1.00000
  Tb3 Tb 0.97422 0.72422 0.44844 1.00000
  Tb4 Tb 0.47988 0.22988 0.45975 1.00000
  Tb5 Tb 0.02578 0.27578 0.55156 1.00000
  Tb6 Tb 0.52012 0.77012 0.54025 1.00000
  Tb7 Tb 0.89792 0.60799 0.75585 1.00000
  Tb8 Tb 0.10208 0.39201 0.24415 1.00000
  Tb9 Tb 0.35793 0.14786 0.75585 1.00000
  Tb10 Tb 0.64207 0.85214 0.24415 1.00000
  Ho1 Ho 0.96563 0.01266 0.74794 1.00000
  Ho2 Ho 0.03437 0.98734 0.25206 1.00000
  Ho3 Ho 0.28232 0.73528 0.74794 1.00000
  Ho4 Ho 0.71768 0.26472 0.25206 1.00000
  Er1 Er 0.27267 0.02267 0.04534 1.00000
  Er2 Er 0.72733 0.97733 0.95466 1.00000
  Er3 Er 0.50865 0.46214 0.24157 1.00000
  Er4 Er 0.49134 0.53786 0.75843 1.00000
  Er5 Er 0.23291 0.77943 0.24157 1.00000
  Er6 Er 0.76709 0.22057 0.75843 1.00000
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