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Tm3Ru2Au

Alexandria ALEX

Alex-ID: agm036680850 · Space group: P2/m (#10)

Basic Information

Formula
Tm3Ru2Au
Alex-ID
agm036680850
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
239.80
ų
Cell a
3.4028
Å
Cell b
7.6408
Å
Cell c
9.6892
Å
α angle
72.15
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Ru2Au
Tm
6.00 · 50.0%
Ru
4.00 · 33.3%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.6388
eV/atom
Corrected total energy
-78.1532
eV
Raw total energy
-78.1532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
3.5672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_6012_spg10

Decomposition

Tm3Ru2Au

Computed at

2024-08-25 00:06:29.958902

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: agm036680850).

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 agm036680850
data_agm036680850
_cell_length_a     3.40285
_cell_length_b     7.64083
_cell_length_c     9.68916
_cell_angle_alpha  72.15492
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.80335
_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 0.83070 0.92757 1.00000
  Tm2 Tm 0.00000 0.18352 0.58910 1.00000
  Tm3 Tm 0.00000 0.16930 0.07243 1.00000
  Tm4 Tm 0.00000 0.50906 0.24260 1.00000
  Tm5 Tm 0.00000 0.49094 0.75740 1.00000
  Tm6 Tm 0.00000 0.81648 0.41090 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.50000 0.83265 0.16714 1.00000
  Ru4 Ru 0.50000 0.16735 0.83286 1.00000
  Au1 Au 0.50000 0.83552 0.66853 1.00000
  Au2 Au 0.50000 0.16448 0.33147 1.00000
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