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Tb(PrEr)2

Alexandria ALEX

Alex-ID: agm032807293 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(PrEr)2
Alex-ID
agm032807293
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.28
ų
Cell a
12.9538
Å
Cell b
12.9538
Å
Cell c
12.9538
Å
α angle
163.99
°
β angle
163.99
°
γ angle
22.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(PrEr)2
Tb
1.00 · 20.0%
Pr
2.00 · 40.0%
Er
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
0.0271
eV/atom
Corrected total energy
-23.1906
eV
Raw total energy
-23.1906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_310_spg139

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2025-04-16 17:31:27

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: agm032807293).

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 agm032807293
data_agm032807293
_cell_length_a     12.95376
_cell_length_b     12.95376
_cell_length_c     12.95376
_cell_angle_alpha  163.99143
_cell_angle_beta   163.99143
_cell_angle_gamma  22.71443
_cell_volume       165.28430
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.80269 0.80269 0.00000 1.00000
  Pr2 Pr 0.19731 0.19731 0.00000 1.00000
  Er1 Er 0.59593 0.59593 0.00000 1.00000
  Er2 Er 0.40407 0.40407 0.00000 1.00000
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