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Tm2InPd5Au

Alexandria ALEX

Alex-ID: agm005176758 · Space group: I4/mcm (#140)

Basic Information

Formula
Tm2InPd5Au
Alex-ID
agm005176758
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
369.60
ų
Cell a
8.2633
Å
Cell b
8.2633
Å
Cell c
7.9649
Å
α angle
121.25
°
β angle
121.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2InPd5Au
Tm
4.00 · 22.2%
In
2.00 · 11.1%
Pd
10.00 · 55.6%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.5077
eV/atom
Formation energy
-0.3557
eV/atom
Corrected total energy
-88.3105
eV
Raw total energy
-88.3105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8073
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_231_spg140

Decomposition

TmAu2 In3Pd2 Tm2Pd5Au TmIn2Pd3

Computed at

2023-01-17 18:13:13.363968

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: agm005176758).

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 agm005176758
data_agm005176758
_cell_length_a     8.26327
_cell_length_b     8.26327
_cell_length_c     7.96490
_cell_angle_alpha  121.24710
_cell_angle_beta   121.24710
_cell_angle_gamma  90.00000
_cell_volume       369.59785
_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 0.12703 0.37297 0.00000 1.00000
  Tm2 Tm 0.62703 0.12703 0.00000 1.00000
  Tm3 Tm 0.37297 0.87297 1.00000 1.00000
  Tm4 Tm 0.87297 0.62703 0.00000 1.00000
  In1 In 0.25000 0.25000 0.50000 1.00000
  In2 In 0.75000 0.75000 0.50000 1.00000
  Pd1 Pd 0.93766 0.43766 0.26646 1.00000
  Pd2 Pd 0.67120 0.17120 0.73354 1.00000
  Pd3 Pd 0.06234 0.56234 0.73354 1.00000
  Pd4 Pd 0.17120 0.06234 0.73354 1.00000
  Pd5 Pd 0.56234 0.67120 0.73354 1.00000
  Pd6 Pd 0.82880 0.93766 0.26646 1.00000
  Pd7 Pd 0.43766 0.32880 0.26646 1.00000
  Pd8 Pd 0.32880 0.82880 0.26646 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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