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Tm6Ir5Pd

Alexandria ALEX

Alex-ID: agm042249458 · Space group: Immm (#71)

Basic Information

Formula
Tm6Ir5Pd
Alex-ID
agm042249458
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.06
ų
Cell a
8.3636
Å
Cell b
8.3636
Å
Cell c
6.6113
Å
α angle
66.70
°
β angle
66.70
°
γ angle
33.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ir5Pd
Tm
6.00 · 50.0%
Ir
5.00 · 41.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.9363
eV/atom
Corrected total energy
-87.5625
eV
Raw total energy
-87.5625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Tm6Ir5Pd

Computed at

2024-11-13 09:33:30.940657

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: agm042249458).

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 agm042249458
data_agm042249458
_cell_length_a     8.36356
_cell_length_b     8.36356
_cell_length_c     6.61131
_cell_angle_alpha  66.70273
_cell_angle_beta   66.70273
_cell_angle_gamma  33.76709
_cell_volume       234.05831
_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
  Tm1 Tm 0.66795 0.66795 0.58064 1.00000
  Tm2 Tm 0.33200 0.33200 0.91678 1.00000
  Tm3 Tm 0.33205 0.33205 0.41936 1.00000
  Tm4 Tm 0.00002 0.00002 0.25272 1.00000
  Tm5 Tm 0.99998 0.99998 0.74728 1.00000
  Tm6 Tm 0.66800 0.66800 0.08322 1.00000
  Ir1 Ir 0.16587 0.16587 0.33409 1.00000
  Ir2 Ir 0.83413 0.83413 0.66591 1.00000
  Ir3 Ir 0.50000 0.50000 0.50000 1.00000
  Ir4 Ir 0.16600 0.16600 0.83405 1.00000
  Ir5 Ir 0.83400 0.83400 0.16595 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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