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Tb2Pr2ErRh2

Alexandria ALEX

Alex-ID: agm017296811 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Pr2ErRh2
Alex-ID
agm017296811
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.87
ų
Cell a
6.4035
Å
Cell b
6.4035
Å
Cell c
8.5394
Å
α angle
72.97
°
β angle
107.03
°
γ angle
144.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2ErRh2
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Er
1.00 · 14.3%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.5149
eV/atom
Corrected total energy
-41.7024
eV
Raw total energy
-41.7024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_71_spg12

Decomposition

Pr3Rh Er5Rh3 Tb5Rh3 Pr

Computed at

2025-05-22 11:29:13

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: agm017296811).

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 agm017296811
data_agm017296811
_cell_length_a     6.40354
_cell_length_b     6.40354
_cell_length_c     8.53939
_cell_angle_alpha  72.96771
_cell_angle_beta   107.03229
_cell_angle_gamma  144.84365
_cell_volume       191.87249
_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 0.67279 0.32721 0.31801 1.00000
  Tb2 Tb 0.32721 0.67279 0.68199 1.00000
  Pr1 Pr 0.87797 0.12203 0.07158 1.00000
  Pr2 Pr 0.12203 0.87797 0.92842 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.34092 0.65908 0.32876 1.00000
  Rh2 Rh 0.65908 0.34092 0.67124 1.00000
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