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Tb3PrHo2

Alexandria ALEX

Alex-ID: agm033472866 · Space group: Cmmm (#65)

Basic Information

Formula
Tb3PrHo2
Alex-ID
agm033472866
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.83
ų
Cell a
7.9978
Å
Cell b
7.9978
Å
Cell c
5.0444
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PrHo2
Tb
3.00 · 50.0%
Pr
1.00 · 16.7%
Ho
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0219
eV/atom
Corrected total energy
-27.7063
eV
Raw total energy
-27.7063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
7.7930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_27_spg6

Decomposition

Tb2Ho Tb5Pr3 TbPrHo4

Computed at

2025-04-13 17:14:59

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: agm033472866).

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 agm033472866
data_agm033472866
_cell_length_a     7.99780
_cell_length_b     7.99780
_cell_length_c     5.04436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.07874
_cell_volume       193.82833
_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 0.83220 0.16780 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.16780 0.83220 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.33219 0.66781 0.00000 1.00000
  Ho2 Ho 0.66781 0.33219 0.00000 1.00000
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