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Tb2Pr2HoRh2

Alexandria ALEX

Alex-ID: agm017267533 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr2HoRh2
Alex-ID
agm017267533
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.97
ų
Cell a
6.4509
Å
Cell b
6.4509
Å
Cell c
9.0907
Å
α angle
64.86
°
β angle
115.14
°
γ angle
145.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2HoRh2
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Ho
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.5359
eV/atom
Corrected total energy
-41.8655
eV
Raw total energy
-41.8655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6298
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C2D2_75_spg12

Decomposition

Pr3Rh Ho5Rh3 Tb5Rh3 Pr

Computed at

2025-05-22 11:16:49

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: agm017267533).

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 agm017267533
data_agm017267533
_cell_length_a     6.45093
_cell_length_b     6.45093
_cell_length_c     9.09065
_cell_angle_alpha  64.85768
_cell_angle_beta   115.14232
_cell_angle_gamma  145.69541
_cell_volume       190.97256
_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 0.11709 0.88291 0.92895 1.00000
  Tb2 Tb 0.88291 0.11709 0.07105 1.00000
  Pr1 Pr 0.33592 0.66408 0.69288 1.00000
  Pr2 Pr 0.66408 0.33592 0.30712 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.66985 0.33015 0.74119 1.00000
  Rh2 Rh 0.33015 0.66985 0.25881 1.00000
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