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Tm7AuS5

Alexandria ALEX

Alex-ID: agm028085142 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm7AuS5
Alex-ID
agm028085142
Elements
3
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
562.89
ų
Cell a
6.6097
Å
Cell b
6.6097
Å
Cell c
23.1195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm7AuS5
Tm
14.00 · 53.8%
Au
2.00 · 7.7%
S
10.00 · 38.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9139
eV/atom
Corrected total energy
-160.1929
eV
Raw total energy
-153.5583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0825
eV
DOS at Fermi level
11.5290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_25_spg63

Decomposition

Tm7AuS5

Computed at

2024-10-02 08:32:02.341294

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: agm028085142).

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 agm028085142
data_agm028085142
_cell_length_a     6.60969
_cell_length_b     6.60969
_cell_length_c     23.11948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.13091
_cell_volume       562.89470
_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 0.02941 0.97059 0.75000 1.00000
  Tm2 Tm 0.97059 0.02941 0.25000 1.00000
  Tm3 Tm 0.86314 0.13686 0.53631 1.00000
  Tm4 Tm 0.13686 0.86314 0.46369 1.00000
  Tm5 Tm 0.13686 0.86314 0.03631 1.00000
  Tm6 Tm 0.86314 0.13686 0.96369 1.00000
  Tm7 Tm 0.31387 0.68613 0.67604 1.00000
  Tm8 Tm 0.68613 0.31387 0.32396 1.00000
  Tm9 Tm 0.68613 0.31387 0.17604 1.00000
  Tm10 Tm 0.31387 0.68613 0.82396 1.00000
  Tm11 Tm 0.59046 0.40954 0.60973 1.00000
  Tm12 Tm 0.40954 0.59046 0.39027 1.00000
  Tm13 Tm 0.40954 0.59046 0.10973 1.00000
  Tm14 Tm 0.59046 0.40954 0.89027 1.00000
  Au1 Au 0.70199 0.29801 0.75000 1.00000
  Au2 Au 0.29801 0.70199 0.25000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.77440 0.22560 0.42985 1.00000
  S3 S 0.22560 0.77440 0.57015 1.00000
  S4 S 0.95239 0.04761 0.85944 1.00000
  S5 S 0.04761 0.95239 0.14056 1.00000
  S6 S 0.50000 0.50000 0.00000 1.00000
  S7 S 0.22560 0.77440 0.92985 1.00000
  S8 S 0.77440 0.22560 0.07015 1.00000
  S9 S 0.04761 0.95239 0.35944 1.00000
  S10 S 0.95239 0.04761 0.64056 1.00000
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