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Tb3(PrEr)2

Alexandria ALEX

Alex-ID: agm011338726 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb3(PrEr)2
Alex-ID
agm011338726
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
229.19
ų
Cell a
3.5903
Å
Cell b
3.5903
Å
Cell c
17.9614
Å
α angle
84.26
°
β angle
95.74
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PrEr)2
Tb
3.00 · 42.9%
Pr
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0305
eV/atom
Formation energy
0.0265
eV/atom
Corrected total energy
-32.4048
eV
Raw total energy
-32.4048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_129_spg65

Decomposition

Tb5Pr3 Tb2PrEr6 Pr

Computed at

2025-05-21 15:47:45

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: agm011338726).

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 agm011338726
data_agm011338726
_cell_length_a     3.59026
_cell_length_b     3.59026
_cell_length_c     17.96137
_cell_angle_alpha  84.25593
_cell_angle_beta   95.74407
_cell_angle_gamma  89.99357
_cell_volume       229.19077
_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 0.92933 0.07067 0.35918 1.00000
  Tb2 Tb 0.07067 0.92933 0.64082 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.78785 0.21215 0.07566 1.00000
  Pr2 Pr 0.21215 0.78785 0.92434 1.00000
  Er1 Er 0.63974 0.36026 0.77909 1.00000
  Er2 Er 0.36026 0.63974 0.22091 1.00000
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