Navigation

HEAS Data Platform · Materials Science Database

TbY2(InIr)3

Alexandria ALEX

Alex-ID: agm033223134 · Space group: Amm2 (#38)

Basic Information

Formula
TbY2(InIr)3
Alex-ID
agm033223134
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
194.68
ų
Cell a
7.5257
Å
Cell b
7.5257
Å
Cell c
3.9645
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY2(InIr)3
Tb
1.00 · 11.1%
Y
2.00 · 22.2%
In
3.00 · 33.3%
Ir
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6978
eV/atom
Corrected total energy
-58.6358
eV
Raw total energy
-58.6358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

TbY2(InIr)3

Computed at

2024-12-24 00:41:33

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: agm033223134).

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 agm033223134
data_agm033223134
_cell_length_a     7.52568
_cell_length_b     7.52568
_cell_length_c     3.96445
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.87949
_cell_volume       194.68433
_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 0.40552 0.40552 0.50000 1.00000
  Y1 Y 0.59447 0.99957 0.50000 1.00000
  Y2 Y 0.99957 0.59447 0.50000 1.00000
  In1 In 0.74445 0.74445 0.00000 1.00000
  In2 In 0.25706 0.99873 0.00000 1.00000
  In3 In 0.99873 0.25706 0.00000 1.00000
  Ir1 Ir 0.66522 0.33417 0.00000 1.00000
  Ir2 Ir 0.33417 0.66522 0.00000 1.00000
  Ir3 Ir 0.00144 0.00144 0.50000 1.00000
Get direct link