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Tm6AlOs2

Alexandria ALEX

Alex-ID: agm005807814 · Space group: Immm (#71)

Basic Information

Formula
Tm6AlOs2
Alex-ID
agm005807814
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
441.17
ų
Cell a
8.3353
Å
Cell b
8.3353
Å
Cell c
8.3353
Å
α angle
102.70
°
β angle
113.43
°
γ angle
112.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6AlOs2
Tm
12.00 · 66.7%
Al
2.00 · 11.1%
Os
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
-0.3259
eV/atom
Corrected total energy
-111.9349
eV
Raw total energy
-111.9349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
16.0305
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Tm2Al3Os Tm2Al Tm3Os

Computed at

2023-07-06 11:03:17.610439

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: agm005807814).

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 agm005807814
data_agm005807814
_cell_length_a     8.33531
_cell_length_b     8.33531
_cell_length_c     8.33531
_cell_angle_alpha  102.69683
_cell_angle_beta   113.43349
_cell_angle_gamma  112.49008
_cell_volume       441.17170
_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 0.53376 0.71649 0.81727 1.00000
  Tm2 Tm 0.46624 0.28351 0.18273 1.00000
  Tm3 Tm 0.10078 0.28351 0.81727 1.00000
  Tm4 Tm 0.89922 0.71649 0.18273 1.00000
  Tm5 Tm 0.79933 0.75553 0.55486 1.00000
  Tm6 Tm 0.20067 0.24447 0.44514 1.00000
  Tm7 Tm 0.20067 0.75553 0.95620 1.00000
  Tm8 Tm 0.79933 0.24447 0.04380 1.00000
  Tm9 Tm 0.68638 0.35256 0.66619 1.00000
  Tm10 Tm 0.31362 0.64744 0.33381 1.00000
  Tm11 Tm 0.31362 0.97981 0.66619 1.00000
  Tm12 Tm 0.68638 0.02019 0.33381 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.37370 0.87370 1.00000
  Os2 Os 0.50000 0.62630 0.12630 1.00000
  Os3 Os 0.68484 0.00000 0.68484 1.00000
  Os4 Os 0.31516 1.00000 0.31516 1.00000
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