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HEAS Data Platform · Materials Science Database

Tm6Ag3Os2Ru

Alexandria ALEX

Alex-ID: agm044663731 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Ag3Os2Ru
Alex-ID
agm044663731
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.55
ų
Cell a
7.5745
Å
Cell b
7.5745
Å
Cell c
8.7624
Å
α angle
58.86
°
β angle
58.86
°
γ angle
36.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ag3Os2Ru
Tm
6.00 · 50.0%
Ag
3.00 · 25.0%
Os
2.00 · 16.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.4149
eV/atom
Corrected total energy
-72.0973
eV
Raw total energy
-72.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tm6Ag3Os2Ru

Computed at

2024-10-26 01:52:03.581090

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: agm044663731).

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 agm044663731
data_agm044663731
_cell_length_a     7.57445
_cell_length_b     7.57445
_cell_length_c     8.76244
_cell_angle_alpha  58.86220
_cell_angle_beta   58.86220
_cell_angle_gamma  36.98823
_cell_volume       253.54517
_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 0.57419 0.57419 0.27761 1.00000
  Tm2 Tm 0.75909 0.75909 0.72257 1.00000
  Tm3 Tm 0.42581 0.42581 0.72239 1.00000
  Tm4 Tm 0.90720 0.90720 0.27763 1.00000
  Tm5 Tm 0.24091 0.24091 0.27743 1.00000
  Tm6 Tm 0.09280 0.09280 0.72237 1.00000
  Ag1 Ag 0.83388 0.83388 0.99908 1.00000
  Ag2 Ag 0.16612 0.16612 0.00092 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.66625 0.66625 0.50024 1.00000
  Os2 Os 0.33375 0.33375 0.49976 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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