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TbPr5In2

Alexandria ALEX

Alex-ID: agm044721759 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TbPr5In2
Alex-ID
agm044721759
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.73
ų
Cell a
7.0769
Å
Cell b
7.0769
Å
Cell c
7.0769
Å
α angle
120.23
°
β angle
120.23
°
γ angle
89.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr5In2
Tb
1.00 · 12.5%
Pr
5.00 · 62.5%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2651
eV/atom
Corrected total energy
-36.2124
eV
Raw total energy
-36.2124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9659
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C5_257_spg139

Decomposition

TbPr5In2

Computed at

2025-01-21 00:16:05

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: agm044721759).

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 agm044721759
data_agm044721759
_cell_length_a     7.07694
_cell_length_b     7.07694
_cell_length_c     7.07694
_cell_angle_alpha  120.23303
_cell_angle_beta   120.23303
_cell_angle_gamma  89.59686
_cell_volume       249.73405
_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 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.00000 0.50000 0.00000 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
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