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TmGe3Os2

Alexandria ALEX

Alex-ID: agm005802044 · Space group: Cmcm (#63)

Basic Information

Formula
TmGe3Os2
Alex-ID
agm005802044
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
210.82
ų
Cell a
4.2627
Å
Cell b
6.2255
Å
Cell c
8.4552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGe3Os2
Tm
2.00 · 16.7%
Ge
6.00 · 50.0%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.2908
eV/atom
Corrected total energy
-85.0562
eV
Raw total energy
-85.0562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
4.8597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Ge2Os TmGe2Os Os

Computed at

2023-08-18 06:04:23.819639

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: agm005802044).

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 agm005802044
data_agm005802044
_cell_length_a     4.26266
_cell_length_b     6.22547
_cell_length_c     8.45519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.02051
_cell_volume       210.81658
_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 0.17986 0.35972 0.25000 1.00000
  Tm2 Tm 0.82014 0.64028 0.75000 1.00000
  Ge1 Ge 0.62508 0.25016 0.02607 1.00000
  Ge2 Ge 0.13740 0.27480 0.75000 1.00000
  Ge3 Ge 0.62508 0.25016 0.47393 1.00000
  Ge4 Ge 0.86260 0.72520 0.25000 1.00000
  Ge5 Ge 0.37492 0.74984 0.97393 1.00000
  Ge6 Ge 0.37492 0.74984 0.52607 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  Os3 Os 0.46655 0.93310 0.25000 1.00000
  Os4 Os 0.53345 0.06690 0.75000 1.00000
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