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Tb4Pr3Ho2

Alexandria ALEX

Alex-ID: agm003333708 · Space group: C2/c (#15)

Basic Information

Formula
Tb4Pr3Ho2
Alex-ID
agm003333708
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
594.21
ų
Cell a
6.0973
Å
Cell b
11.3067
Å
Cell c
11.3067
Å
α angle
62.73
°
β angle
63.95
°
γ angle
63.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr3Ho2
Tb
8.00 · 44.4%
Pr
6.00 · 33.3%
Ho
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
0.1008
eV/atom
Corrected total energy
-82.2622
eV
Raw total energy
-82.2622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.6505
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Tb5Pr3 TbPrHo4 Pr

Computed at

2022-01-30 01:48:13.868287

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: agm003333708).

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 agm003333708
data_agm003333708
_cell_length_a     6.09733
_cell_length_b     11.30669
_cell_length_c     11.30669
_cell_angle_alpha  62.72957
_cell_angle_beta   63.95197
_cell_angle_gamma  63.95197
_cell_volume       594.20855
_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 0.41975 0.91922 0.18205 1.00000
  Tb2 Tb 0.08025 0.81795 0.08078 1.00000
  Tb3 Tb 0.58025 0.08078 0.81795 1.00000
  Tb4 Tb 0.91975 0.18205 0.91922 1.00000
  Tb5 Tb 0.07719 0.15321 0.41381 1.00000
  Tb6 Tb 0.42281 0.58619 0.84679 1.00000
  Tb7 Tb 0.92281 0.84679 0.58619 1.00000
  Tb8 Tb 0.57719 0.41381 0.15321 1.00000
  Pr1 Pr 0.74791 0.05765 0.27648 1.00000
  Pr2 Pr 0.75209 0.72352 0.94235 1.00000
  Pr3 Pr 0.25209 0.94235 0.72352 1.00000
  Pr4 Pr 0.24791 0.27648 0.05765 1.00000
  Pr5 Pr 0.25000 0.60853 0.39147 1.00000
  Pr6 Pr 0.75000 0.39147 0.60853 1.00000
  Ho1 Ho 0.41873 0.25319 0.51647 1.00000
  Ho2 Ho 0.08127 0.48353 0.74681 1.00000
  Ho3 Ho 0.58127 0.74681 0.48353 1.00000
  Ho4 Ho 0.91873 0.51647 0.25319 1.00000
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