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Tm3Si5Au6

Alexandria ALEX

Alex-ID: agm005702889 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Tm3Si5Au6
Alex-ID
agm005702889
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
518.58
ų
Cell a
4.1937
Å
Cell b
9.7930
Å
Cell c
12.6271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Si5Au6
Tm
6.00 · 21.4%
Si
10.00 · 35.7%
Au
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.5093
eV/atom
Corrected total energy
-134.6475
eV
Raw total energy
-134.6474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_16_spg59

Decomposition

TmAu2 Si

Computed at

2023-06-30 13:59:28.475753

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: agm005702889).

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 agm005702889
data_agm005702889
_cell_length_a     4.19369
_cell_length_b     9.79299
_cell_length_c     12.62711
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00000
_cell_volume       518.57941
_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 1.00000 0.24450 0.67520 1.00000
  Tm2 Tm 0.50000 0.75550 0.17520 1.00000
  Tm3 Tm 0.50000 0.75550 0.82480 1.00000
  Tm4 Tm 0.00000 0.25297 0.00000 1.00000
  Tm5 Tm 0.50000 0.74703 0.50000 1.00000
  Tm6 Tm 0.00000 0.24450 0.32480 1.00000
  Si1 Si 1.00000 0.53737 0.87660 1.00000
  Si2 Si 0.00000 0.85943 0.66006 1.00000
  Si3 Si 0.00000 0.78842 0.00000 1.00000
  Si4 Si 0.50000 0.46263 0.62340 1.00000
  Si5 Si 0.50000 0.21158 0.50000 1.00000
  Si6 Si 0.00000 0.53737 0.12340 1.00000
  Si7 Si 0.50000 0.46263 0.37660 1.00000
  Si8 Si 1.00000 0.85943 0.33994 1.00000
  Si9 Si 0.50000 0.14057 0.83994 1.00000
  Si10 Si 0.50000 0.14057 0.16006 1.00000
  Au1 Au 1.00000 0.99393 0.83883 1.00000
  Au2 Au 0.50000 0.00607 0.66117 1.00000
  Au3 Au 0.50000 0.38633 0.81748 1.00000
  Au4 Au 0.50000 0.54763 0.00000 1.00000
  Au5 Au 0.00000 0.45237 0.50000 1.00000
  Au6 Au 1.00000 0.61367 0.68252 1.00000
  Au7 Au 0.00000 0.61367 0.31748 1.00000
  Au8 Au 0.50000 0.97501 0.00000 1.00000
  Au9 Au 0.00000 0.99393 0.16117 1.00000
  Au10 Au 0.50000 0.38633 0.18252 1.00000
  Au11 Au 0.00000 0.02499 0.50000 1.00000
  Au12 Au 0.50000 0.00607 0.33883 1.00000
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