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Tb2Pr2Ir3

Alexandria ALEX

Alex-ID: agm009073497 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb2Pr2Ir3
Alex-ID
agm009073497
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
169.69
ų
Cell a
8.7042
Å
Cell b
8.7042
Å
Cell c
8.7042
Å
α angle
32.54
°
β angle
32.54
°
γ angle
32.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pr2Ir3
Tb
2.00 · 28.6%
Pr
2.00 · 28.6%
Ir
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.6830
eV/atom
Corrected total energy
-50.1965
eV
Raw total energy
-50.1965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_196_spg12

Decomposition

Pr5Ir3 Tb4Ir3 TbIr2

Computed at

2024-05-10 12:44:09.016101

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: agm009073497).

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 agm009073497
data_agm009073497
_cell_length_a     8.70424
_cell_length_b     8.70424
_cell_length_c     8.70424
_cell_angle_alpha  32.54214
_cell_angle_beta   32.54214
_cell_angle_gamma  32.54214
_cell_volume       169.68943
_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 0.62648 0.62648 0.62648 1.00000
  Tb2 Tb 0.37352 0.37352 0.37352 1.00000
  Pr1 Pr 0.87606 0.87606 0.87606 1.00000
  Pr2 Pr 0.12394 0.12394 0.12394 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.74692 0.74692 0.74692 1.00000
  Ir3 Ir 0.25308 0.25308 0.25308 1.00000
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