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Tb8(PrHo)3

Alexandria ALEX

Alex-ID: agm005694041 · Space group: Immm (#71)

Basic Information

Formula
Tb8(PrHo)3
Alex-ID
agm005694041
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
465.22
ų
Cell a
5.6849
Å
Cell b
9.7173
Å
Cell c
9.7172
Å
α angle
101.91
°
β angle
73.00
°
γ angle
73.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8(PrHo)3
Tb
8.00 · 57.1%
Pr
3.00 · 21.4%
Ho
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
0.1055
eV/atom
Corrected total energy
-63.6691
eV
Raw total energy
-63.6690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
21.1651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Tb2Ho Tb5Pr3 TbPrHo4

Computed at

2023-06-30 23:47:12.178583

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: agm005694041).

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 agm005694041
data_agm005694041
_cell_length_a     5.68490
_cell_length_b     9.71728
_cell_length_c     9.71720
_cell_angle_alpha  101.90739
_cell_angle_beta   72.99660
_cell_angle_gamma  72.99683
_cell_volume       465.22307
_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 0.66043 0.11921 0.55952 1.00000
  Tb2 Tb 0.33957 0.88079 0.44048 1.00000
  Tb3 Tb 0.66041 0.55954 0.11922 1.00000
  Tb4 Tb 0.33959 0.44046 0.88078 1.00000
  Tb5 Tb 0.84142 0.76110 0.55647 1.00000
  Tb6 Tb 0.15858 0.23890 0.44353 1.00000
  Tb7 Tb 0.84143 0.55646 0.76109 1.00000
  Tb8 Tb 0.15857 0.44354 0.23891 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.99998 0.81749 0.18254 1.00000
  Pr3 Pr 0.00002 0.18251 0.81746 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.79618 0.20421 0.20419 1.00000
  Ho3 Ho 0.20382 0.79579 0.79581 1.00000
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