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Tm5In2OsRu2

Alexandria ALEX

Alex-ID: agm005135089 · Space group: P4/mbm (#127)

Basic Information

Formula
Tm5In2OsRu2
Alex-ID
agm005135089
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
455.95
ų
Cell a
3.4303
Å
Cell b
11.5291
Å
Cell c
11.5291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5In2OsRu2
Tm
10.00 · 50.0%
In
4.00 · 20.0%
Os
2.00 · 10.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1840
eV/atom
Formation energy
-0.2965
eV/atom
Corrected total energy
-121.2869
eV
Raw total energy
-121.2869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Tm2InRu Tm6In3OsRu2 Tm4OsRu TmOs2

Computed at

2022-07-15 03:13:25.647165

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: agm005135089).

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 agm005135089
data_agm005135089
_cell_length_a     3.43027
_cell_length_b     11.52908
_cell_length_c     11.52908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       455.94961
_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 0.50000 0.19562 0.05926 1.00000
  Tm2 Tm 0.50000 0.80438 0.94074 1.00000
  Tm3 Tm 0.50000 0.05926 0.80438 1.00000
  Tm4 Tm 0.50000 0.69562 0.44074 1.00000
  Tm5 Tm 0.50000 0.94074 0.19562 1.00000
  Tm6 Tm 0.50000 0.30438 0.55926 1.00000
  Tm7 Tm 0.50000 0.55926 0.69562 1.00000
  Tm8 Tm 0.50000 0.44074 0.30438 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.68382 0.18382 1.00000
  In2 In 0.00000 0.31618 0.81618 1.00000
  In3 In 0.00000 0.18382 0.31618 1.00000
  In4 In 0.00000 0.81618 0.68382 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.13556 0.63556 1.00000
  Ru2 Ru 0.00000 0.86444 0.36444 1.00000
  Ru3 Ru 0.00000 0.63556 0.86444 1.00000
  Ru4 Ru 0.00000 0.36444 0.13556 1.00000
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