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Tm4IrPd2

Alexandria ALEX

Alex-ID: agm005993028 · Space group: R-3m (#166)

Basic Information

Formula
Tm4IrPd2
Alex-ID
agm005993028
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
159.87
ų
Cell a
4.8216
Å
Cell b
4.8216
Å
Cell c
8.4143
Å
α angle
73.35
°
β angle
73.35
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4IrPd2
Tm
4.00 · 57.1%
Ir
1.00 · 14.3%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.8187
eV/atom
Corrected total energy
-42.8638
eV
Raw total energy
-42.8638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Tm5Ir3 Tm7Ir3 TmPd

Computed at

2023-10-14 10:41:41

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: agm005993028).

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 agm005993028
data_agm005993028
_cell_length_a     4.82160
_cell_length_b     4.82160
_cell_length_c     8.41433
_cell_angle_alpha  73.35082
_cell_angle_beta   73.35081
_cell_angle_gamma  60.00000
_cell_volume       159.86768
_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 0.87722 0.87722 0.36836 1.00000
  Tm2 Tm 0.12278 0.12278 0.63164 1.00000
  Tm3 Tm 0.62659 0.62659 0.12024 1.00000
  Tm4 Tm 0.37341 0.37341 0.87976 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.75098 0.75098 0.74707 1.00000
  Pd2 Pd 0.24902 0.24902 0.25293 1.00000
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