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TbY3Ir

Alexandria ALEX

Alex-ID: agm003722073 · Space group: Pmn2_1 (#31)

Basic Information

Formula
TbY3Ir
Alex-ID
agm003722073
Elements
3
Sites
10
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
310.50
ų
Cell a
6.1987
Å
Cell b
6.5354
Å
Cell c
7.6647
Å
α angle
90.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbY3Ir
Tb
2.00 · 20.0%
Y
6.00 · 60.0%
Ir
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1215
eV/atom
Formation energy
-0.3321
eV/atom
Corrected total energy
-69.0861
eV
Raw total energy
-69.0861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.9752
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_5980_spg31

Decomposition

Y3Ir Tb3Ir Tb5Y

Computed at

2022-04-18 03:40:53.322723

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: agm003722073).

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 agm003722073
data_agm003722073
_cell_length_a     6.19871
_cell_length_b     6.53537
_cell_length_c     7.66466
_cell_angle_alpha  90.00536
_cell_angle_beta   90.00064
_cell_angle_gamma  89.99964
_cell_volume       310.50202
_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 0.42782 0.32948 0.70087 1.00000
  Tb2 Tb 0.92779 0.02330 0.20073 1.00000
  Y1 Y 0.42229 0.33057 0.20085 1.00000
  Y2 Y 0.42579 0.86294 0.95097 1.00000
  Y3 Y 0.92575 0.48983 0.45100 1.00000
  Y4 Y 0.92231 0.02221 0.70070 1.00000
  Y5 Y 0.92581 0.48983 0.95056 1.00000
  Y6 Y 0.42576 0.86294 0.45054 1.00000
  Ir1 Ir 0.17647 0.67611 0.70075 1.00000
  Ir2 Ir 0.67646 0.67667 0.20075 1.00000
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