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Tm2Ge5OsRu2

Alexandria ALEX

Alex-ID: agm044790487 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Ge5OsRu2
Alex-ID
agm044790487
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.97
ų
Cell a
8.4599
Å
Cell b
8.4599
Å
Cell c
9.8040
Å
α angle
54.54
°
β angle
125.46
°
γ angle
140.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Ge5OsRu2
Tm
4.00 · 20.0%
Ge
10.00 · 50.0%
Os
2.00 · 10.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.5521
eV/atom
Corrected total energy
-134.6653
eV
Raw total energy
-134.6653
eV

Electronic Structure

Indirect band gap
0.2776
eV
Direct band gap
0.3599
eV
DOS at Fermi level
1.1443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

Tm2Ge5Ru3 TmGe2Os Ge3Ru2 Os

Computed at

2025-01-18 03:55:30

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: agm044790487).

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 agm044790487
data_agm044790487
_cell_length_a     8.45987
_cell_length_b     8.45987
_cell_length_c     9.80399
_cell_angle_alpha  54.53835
_cell_angle_beta   125.46165
_cell_angle_gamma  140.12448
_cell_volume       353.96612
_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 0.63959 0.36041 0.90341 1.00000
  Tm2 Tm 0.14492 0.85508 0.37320 1.00000
  Tm3 Tm 0.36041 0.63959 0.09659 1.00000
  Tm4 Tm 0.85508 0.14492 0.62680 1.00000
  Ge1 Ge 0.91799 0.08201 0.24084 1.00000
  Ge2 Ge 0.41022 0.58978 0.59099 1.00000
  Ge3 Ge 0.08201 0.91799 0.75916 1.00000
  Ge4 Ge 0.58978 0.41022 0.40901 1.00000
  Ge5 Ge 0.24927 0.24927 0.00000 1.00000
  Ge6 Ge 0.75073 0.75073 0.00000 1.00000
  Ge7 Ge 0.94887 0.53642 0.70253 1.00000
  Ge8 Ge 0.05113 0.46358 0.29747 1.00000
  Ge9 Ge 0.53642 0.94887 0.29747 1.00000
  Ge10 Ge 0.46358 0.05113 0.70253 1.00000
  Os1 Os 0.74828 0.74828 0.50000 1.00000
  Os2 Os 0.25172 0.25172 0.50000 1.00000
  Ru1 Ru 0.85335 0.14665 0.94854 1.00000
  Ru2 Ru 0.34917 0.65083 0.76457 1.00000
  Ru3 Ru 0.14665 0.85335 0.05146 1.00000
  Ru4 Ru 0.65083 0.34917 0.23543 1.00000
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