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Tm4(PbAu)3

Alexandria ALEX

Alex-ID: agm005681899 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Tm4(PbAu)3
Alex-ID
agm005681899
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
522.64
ų
Cell a
8.7891
Å
Cell b
8.7891
Å
Cell c
8.7891
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4(PbAu)3
Tm
8.00 · 40.0%
Pb
6.00 · 30.0%
Au
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.5183
eV/atom
Corrected total energy
-88.0513
eV
Raw total energy
-88.0513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

TmPb TmPb2 Tm2PbAu2

Computed at

2023-06-29 09:09:12.471626

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: agm005681899).

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 agm005681899
data_agm005681899
_cell_length_a     8.78906
_cell_length_b     8.78906
_cell_length_c     8.78906
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47121
_cell_volume       522.64307
_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 0.31504 1.00000
  Tm2 Tm 0.50000 0.31504 0.50000 1.00000
  Tm3 Tm 0.68496 0.18496 0.18496 1.00000
  Tm4 Tm 0.00000 0.00000 0.81504 1.00000
  Tm5 Tm 0.81504 0.50000 0.00000 1.00000
  Tm6 Tm 0.50000 0.81504 0.50000 1.00000
  Tm7 Tm 0.31504 0.50000 0.00000 1.00000
  Tm8 Tm 0.18496 0.68496 0.68496 1.00000
  Pb1 Pb 0.62500 0.75000 0.87500 1.00000
  Pb2 Pb 0.87500 0.25000 0.62500 1.00000
  Pb3 Pb 0.12500 0.37500 0.25000 1.00000
  Pb4 Pb 0.37500 0.12500 0.75000 1.00000
  Pb5 Pb 0.25000 0.87500 0.12500 1.00000
  Pb6 Pb 0.75000 0.62500 0.37500 1.00000
  Au1 Au 0.12500 0.75000 0.37500 1.00000
  Au2 Au 0.37500 0.25000 0.12500 1.00000
  Au3 Au 0.62500 0.87500 0.25000 1.00000
  Au4 Au 0.87500 0.62500 0.75000 1.00000
  Au5 Au 0.25000 0.37500 0.62500 1.00000
  Au6 Au 0.75000 0.12500 0.87500 1.00000
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