Navigation

HEAS Data Platform · Materials Science Database

Tb2Ir3Pt

Alexandria ALEX

Alex-ID: agm034137834 · Space group: R-3m (#166)

Basic Information

Formula
Tb2Ir3Pt
Alex-ID
agm034137834
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
110.39
ų
Cell a
5.3783
Å
Cell b
5.3783
Å
Cell c
5.3783
Å
α angle
60.15
°
β angle
60.15
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ir3Pt
Tb
2.00 · 33.3%
Ir
3.00 · 50.0%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.8551
eV/atom
Corrected total energy
-47.0663
eV
Raw total energy
-47.0663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2032_spg146

Decomposition

TbPt2 TbIr2

Computed at

2025-03-09 08:31:46

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: agm034137834).

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 agm034137834
data_agm034137834
_cell_length_a     5.37827
_cell_length_b     5.37827
_cell_length_c     5.37827
_cell_angle_alpha  60.15414
_cell_angle_beta   60.15414
_cell_angle_gamma  60.15414
_cell_volume       110.38915
_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 0.37608 0.37608 0.37608 1.00000
  Tb2 Tb 0.62392 0.62392 0.62392 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
Get direct link