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Tb4Pr2Ho7

Alexandria ALEX

Alex-ID: agm005642289 · Space group: P-31m (#162)

Basic Information

Formula
Tb4Pr2Ho7
Alex-ID
agm005642289
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
427.65
ų
Cell a
6.0735
Å
Cell b
6.0735
Å
Cell c
13.3869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr2Ho7
Tb
4.00 · 30.8%
Pr
2.00 · 15.4%
Ho
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
0.1829
eV/atom
Corrected total energy
-57.7692
eV
Raw total energy
-57.7692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.1045
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

Tb2Ho Tb5Pr3 TbPrHo4

Computed at

2023-06-15 08:57:39.319214

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: agm005642289).

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 agm005642289
data_agm005642289
_cell_length_a     6.07354
_cell_length_b     6.07354
_cell_length_c     13.38688
_cell_angle_alpha  89.99992
_cell_angle_beta   89.99991
_cell_angle_gamma  120.00005
_cell_volume       427.65465
_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 1.00000 1.00000 0.60506 1.00000
  Tb2 Tb 0.00000 0.00000 0.39494 1.00000
  Tb3 Tb 0.66667 0.33333 0.50000 1.00000
  Tb4 Tb 0.33333 0.66667 0.50000 1.00000
  Pr1 Pr 0.66667 0.33333 0.00000 1.00000
  Pr2 Pr 0.33333 0.66667 0.00000 1.00000
  Ho1 Ho 0.00000 0.35143 0.78381 1.00000
  Ho2 Ho 1.00000 0.64857 0.21619 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.35143 0.00000 0.78381 1.00000
  Ho5 Ho 0.64857 1.00000 0.21619 1.00000
  Ho6 Ho 0.35143 0.35143 0.21619 1.00000
  Ho7 Ho 0.64857 0.64857 0.78381 1.00000
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