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Tm3Si4Au7

Alexandria ALEX

Alex-ID: agm005696470 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Si4Au7
Alex-ID
agm005696470
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.55
ų
Cell a
4.2862
Å
Cell b
8.2050
Å
Cell c
8.3454
Å
α angle
69.94
°
β angle
75.12
°
γ angle
74.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Si4Au7
Tm
3.00 · 21.4%
Si
4.00 · 28.6%
Au
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.5586
eV/atom
Corrected total energy
-65.8691
eV
Raw total energy
-65.8691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0938
eV
DOS at Fermi level
4.9855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

TmAu3 TmAu2 Si

Computed at

2023-06-29 17:30:33.825708

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: agm005696470).

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 agm005696470
data_agm005696470
_cell_length_a     4.28619
_cell_length_b     8.20499
_cell_length_c     8.34536
_cell_angle_alpha  69.93582
_cell_angle_beta   75.11967
_cell_angle_gamma  74.85906
_cell_volume       261.54546
_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 0.31437 0.18769 0.18357 1.00000
  Tm2 Tm 0.68563 0.81231 0.81643 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66363 0.44881 0.22393 1.00000
  Si2 Si 0.33637 0.55119 0.77607 1.00000
  Si3 Si 0.88111 0.90039 0.33739 1.00000
  Si4 Si 0.11889 0.09961 0.66261 1.00000
  Au1 Au 0.31516 0.83059 0.53908 1.00000
  Au2 Au 0.49460 0.22213 0.78866 1.00000
  Au3 Au 0.84243 0.40213 0.91301 1.00000
  Au4 Au 0.68484 0.16941 0.46092 1.00000
  Au5 Au 0.15757 0.59787 0.08699 1.00000
  Au6 Au 0.00000 0.00000 0.00000 1.00000
  Au7 Au 0.50540 0.77787 0.21134 1.00000
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