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TmBi2Pd7Au2

Alexandria ALEX

Alex-ID: agm004593370 · Space group: I4/mmm (#139)

Basic Information

Formula
TmBi2Pd7Au2
Alex-ID
agm004593370
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
232.72
ų
Cell a
3.9114
Å
Cell b
3.9114
Å
Cell c
15.4726
Å
α angle
82.56
°
β angle
82.56
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmBi2Pd7Au2
Tm
1.00 · 8.3%
Bi
2.00 · 16.7%
Pd
7.00 · 58.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.3466
eV/atom
Corrected total energy
-59.2976
eV
Raw total energy
-59.2976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Tm2Pd5Au Bi2Pd5 TmPd4Au3 BiPd

Computed at

2022-06-26 03:54:44.406797

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: agm004593370).

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 agm004593370
data_agm004593370
_cell_length_a     3.91143
_cell_length_b     3.91143
_cell_length_c     15.47257
_cell_angle_alpha  82.55934
_cell_angle_beta   82.55934
_cell_angle_gamma  89.98567
_cell_volume       232.71610
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.81282 0.81282 0.36677 1.00000
  Bi2 Bi 0.18718 0.18718 0.63323 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.27154 0.27154 0.45527 1.00000
  Pd3 Pd 0.72846 0.72846 0.54473 1.00000
  Pd4 Pd 0.92797 0.42799 0.13987 1.00000
  Pd5 Pd 0.42799 0.92797 0.13987 1.00000
  Pd6 Pd 0.57201 0.07203 0.86013 1.00000
  Pd7 Pd 0.07203 0.57201 0.86013 1.00000
  Au1 Au 0.63950 0.63950 0.72880 1.00000
  Au2 Au 0.36050 0.36050 0.27120 1.00000
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