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Tb2(PrEr2)3

Alexandria ALEX

Alex-ID: agm003349366 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2(PrEr2)3
Alex-ID
agm003349366
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
375.83
ų
Cell a
4.7572
Å
Cell b
4.7572
Å
Cell c
16.9440
Å
α angle
98.07
°
β angle
98.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(PrEr2)3
Tb
2.00 · 18.2%
Pr
3.00 · 27.3%
Er
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2748
eV/atom
Formation energy
0.2708
eV/atom
Corrected total energy
-48.0153
eV
Raw total energy
-48.0153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.6527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

Tb2PrEr6 Pr

Computed at

2022-02-02 19:15:18.572675

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: agm003349366).

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 agm003349366
data_agm003349366
_cell_length_a     4.75719
_cell_length_b     4.75719
_cell_length_c     16.94403
_cell_angle_alpha  98.06982
_cell_angle_beta   98.06982
_cell_angle_gamma  90.00000
_cell_volume       375.82604
_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 0.45367 0.45367 0.90734 1.00000
  Tb2 Tb 0.54633 0.54633 0.09266 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.79484 0.79484 0.58969 1.00000
  Pr3 Pr 0.20516 0.20516 0.41031 1.00000
  Er1 Er 0.12029 0.62029 0.24058 1.00000
  Er2 Er 0.62029 0.12029 0.24058 1.00000
  Er3 Er 0.87971 0.37971 0.75942 1.00000
  Er4 Er 0.37971 0.87971 0.75942 1.00000
  Er5 Er 0.69084 0.69084 0.38169 1.00000
  Er6 Er 0.30916 0.30916 0.61831 1.00000
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