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Tb2Pr5Ho2

Alexandria ALEX

Alex-ID: agm009358834 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr5Ho2
Alex-ID
agm009358834
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.42
ų
Cell a
6.2957
Å
Cell b
6.2957
Å
Cell c
10.9115
Å
α angle
73.28
°
β angle
73.28
°
γ angle
48.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr5Ho2
Tb
2.00 · 22.2%
Pr
5.00 · 55.6%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
0.0204
eV/atom
Corrected total energy
-42.1574
eV
Raw total energy
-42.1574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_920_spg8

Decomposition

Tb5Pr3 TbPrHo4 Pr

Computed at

2024-05-05 08:55:16.767463

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: agm009358834).

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 agm009358834
data_agm009358834
_cell_length_a     6.29573
_cell_length_b     6.29573
_cell_length_c     10.91153
_cell_angle_alpha  73.27787
_cell_angle_beta   73.27787
_cell_angle_gamma  48.29563
_cell_volume       306.42073
_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 0.66732 0.66732 0.11186 1.00000
  Tb2 Tb 0.33268 0.33268 0.88814 1.00000
  Pr1 Pr 0.66834 0.66834 0.77660 1.00000
  Pr2 Pr 0.33166 0.33166 0.22340 1.00000
  Pr3 Pr 0.00157 0.00157 0.66431 1.00000
  Pr4 Pr 0.99843 0.99843 0.33569 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.66697 0.66697 0.44414 1.00000
  Ho2 Ho 0.33303 0.33303 0.55586 1.00000
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