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Tm6SnAu5

Alexandria ALEX

Alex-ID: agm006132829 · Space group: Immm (#71)

Basic Information

Formula
Tm6SnAu5
Alex-ID
agm006132829
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
276.28
ų
Cell a
5.0500
Å
Cell b
7.2102
Å
Cell c
8.7719
Å
α angle
114.27
°
β angle
106.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6SnAu5
Tm
6.00 · 50.0%
Au
5.00 · 41.7%
Sn
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.8396
eV/atom
Corrected total energy
-57.2938
eV
Raw total energy
-57.2938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

TmSnAu Tm5Sn4 TmAu

Computed at

2023-09-08 15:43:13.087183

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: agm006132829).

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 agm006132829
data_agm006132829
_cell_length_a     5.05001
_cell_length_b     7.21018
_cell_length_c     8.77188
_cell_angle_alpha  114.26634
_cell_angle_beta   106.72906
_cell_angle_gamma  90.00079
_cell_volume       276.28091
_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 0.82965 0.57384 0.65933 1.00000
  Tm2 Tm 0.82968 0.08549 0.65933 1.00000
  Tm3 Tm 0.49998 0.73940 1.00000 1.00000
  Tm4 Tm 0.50002 0.26060 0.00000 1.00000
  Tm5 Tm 0.17032 0.91451 0.34067 1.00000
  Tm6 Tm 0.17035 0.42616 0.34067 1.00000
  Au1 Au 0.66373 0.16373 0.32745 1.00000
  Au2 Au 0.33416 0.33416 0.66833 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
  Au4 Au 0.66584 0.66584 0.33167 1.00000
  Au5 Au 0.33627 0.83627 0.67255 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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