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Tb3Pr3Ho2

Alexandria ALEX

Alex-ID: agm009917005 · Space group: Pmmn (#59)

Basic Information

Formula
Tb3Pr3Ho2
Alex-ID
agm009917005
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
538.14
ų
Cell a
5.7908
Å
Cell b
6.3373
Å
Cell c
14.6640
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Pr3Ho2
Tb
6.00 · 37.5%
Pr
6.00 · 37.5%
Ho
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
0.0310
eV/atom
Corrected total energy
-74.3154
eV
Raw total energy
-74.3154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
29.6122
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

Tb5Pr3 TbPrHo4 Pr

Computed at

2024-05-15 10:59:15.621432

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: agm009917005).

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 agm009917005
data_agm009917005
_cell_length_a     5.79078
_cell_length_b     6.33730
_cell_length_c     14.66405
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       538.13986
_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 0.50000 0.66567 0.24839 1.00000
  Tb2 Tb 0.00000 0.33433 0.74839 1.00000
  Tb3 Tb 0.50000 0.66567 0.75161 1.00000
  Tb4 Tb 0.00000 0.33433 0.25161 1.00000
  Tb5 Tb 0.00000 0.32659 0.50000 1.00000
  Tb6 Tb 0.50000 0.67341 0.00000 1.00000
  Pr1 Pr 0.00000 0.83316 0.37305 1.00000
  Pr2 Pr 0.50000 0.16684 0.87305 1.00000
  Pr3 Pr 0.00000 0.83316 0.62695 1.00000
  Pr4 Pr 0.50000 0.16684 0.12695 1.00000
  Pr5 Pr 0.50000 0.66154 0.50000 1.00000
  Pr6 Pr 0.00000 0.33846 0.00000 1.00000
  Ho1 Ho 0.00000 0.83359 0.87474 1.00000
  Ho2 Ho 0.50000 0.16641 0.37474 1.00000
  Ho3 Ho 0.00000 0.83359 0.12526 1.00000
  Ho4 Ho 0.50000 0.16641 0.62526 1.00000
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