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Tm6Zn3Os2Ru

Alexandria ALEX

Alex-ID: agm053700536 · Space group: P2/m (#10)

Basic Information

Formula
Tm6Zn3Os2Ru
Alex-ID
agm053700536
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
246.51
ų
Cell a
7.8479
Å
Cell b
3.3989
Å
Cell c
9.8333
Å
α angle
90.00
°
β angle
109.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Zn3Os2Ru
Tm
6.00 · 50.0%
Zn
3.00 · 25.0%
Os
2.00 · 16.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.3979
eV/atom
Corrected total energy
-67.1744
eV
Raw total energy
-67.1744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
6.5498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Tm2ZnRu Tm3Zn2Os Tm5Os2 TmOs2

Computed at

2024-12-04 18:17:35

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: agm053700536).

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 agm053700536
data_agm053700536
_cell_length_a     7.84791
_cell_length_b     3.39891
_cell_length_c     9.83334
_cell_angle_alpha  90.00000
_cell_angle_beta   109.97913
_cell_angle_gamma  90.00000
_cell_volume       246.51233
_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 0.32047 0.00000 0.09013 1.00000
  Tm2 Tm 0.65348 0.00000 0.42353 1.00000
  Tm3 Tm 0.67953 0.00000 0.90987 1.00000
  Tm4 Tm 0.98654 0.00000 0.75628 1.00000
  Tm5 Tm 0.01346 0.00000 0.24372 1.00000
  Tm6 Tm 0.34652 0.00000 0.57647 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.33436 0.50000 0.83316 1.00000
  Zn3 Zn 0.66564 0.50000 0.16684 1.00000
  Os1 Os 0.33239 0.50000 0.33214 1.00000
  Os2 Os 0.66761 0.50000 0.66786 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
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