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TbPrIr

Alexandria ALEX

Alex-ID: agm005646963 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
TbPrIr
Alex-ID
agm005646963
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
158.25
ų
Cell a
4.6301
Å
Cell b
4.6301
Å
Cell c
8.0681
Å
α angle
106.58
°
β angle
106.58
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPrIr
Tb
2.00 · 33.3%
Pr
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1202
eV/atom
Formation energy
-0.5200
eV/atom
Corrected total energy
-39.6745
eV
Raw total energy
-39.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.4587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Pr5Ir2 Tb5Ir3

Computed at

2023-06-18 06:50:22.760576

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: agm005646963).

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 agm005646963
data_agm005646963
_cell_length_a     4.63008
_cell_length_b     4.63008
_cell_length_c     8.06814
_cell_angle_alpha  106.57852
_cell_angle_beta   106.57852
_cell_angle_gamma  90.02735
_cell_volume       158.24776
_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 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.31315 0.31315 0.12610 1.00000
  Pr2 Pr 0.68685 0.68685 0.87390 1.00000
  Ir1 Ir 0.87708 0.87708 0.25195 1.00000
  Ir2 Ir 0.12292 0.12292 0.74805 1.00000
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