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TbDyIr

Alexandria ALEX

Alex-ID: agm005646996 · Space group: Cm (#8)

Basic Information

Formula
TbDyIr
Alex-ID
agm005646996
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
153.49
ų
Cell a
3.8743
Å
Cell b
7.1769
Å
Cell c
7.9978
Å
α angle
132.17
°
β angle
90.00
°
γ angle
105.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyIr
Tb
2.00 · 33.3%
Dy
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.6637
eV/atom
Corrected total energy
-40.1765
eV
Raw total energy
-40.1765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1069
eV
DOS at Fermi level
5.9336
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_7727_spg2

Decomposition

Dy5Ir3 Tb7Ir3 Dy7Ir3

Computed at

2023-06-18 12:22:45.127164

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: agm005646996).

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 agm005646996
data_agm005646996
_cell_length_a     3.87429
_cell_length_b     7.17687
_cell_length_c     7.99785
_cell_angle_alpha  132.17291
_cell_angle_beta   90.00000
_cell_angle_gamma  105.65922
_cell_volume       153.49327
_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 0.55781 0.11562 0.13887 1.00000
  Tb2 Tb 0.14844 0.29688 0.61899 1.00000
  Dy1 Dy 0.31013 0.62027 0.18422 1.00000
  Dy2 Dy 0.90186 0.80372 0.66625 1.00000
  Ir1 Ir 0.86263 0.72526 0.98016 1.00000
  Ir2 Ir 0.59622 0.19245 0.82468 1.00000
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