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Tm5(Ge5Os2)2

Alexandria ALEX

Alex-ID: agm003245697 · Space group: P4/mbm (#127)

Basic Information

Formula
Tm5(Ge5Os2)2
Alex-ID
agm003245697
Elements
3
Sites
38
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
728.33
ų
Cell a
13.0314
Å
Cell b
13.0314
Å
Cell c
4.2889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5(Ge5Os2)2
Tm
10.00 · 26.3%
Ge
20.00 · 52.6%
Os
8.00 · 21.1%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-0.5342
eV/atom
Corrected total energy
-247.2005
eV
Raw total energy
-247.2005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.0318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5C10_1_spg127

Decomposition

Tm5(Ge7Os2)2 Tm3Ge4 TmGe2Os

Computed at

2021-12-31 15:18:57.532896

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: agm003245697).

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 agm003245697
data_agm003245697
_cell_length_a     13.03135
_cell_length_b     13.03135
_cell_length_c     4.28894
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       728.33069
_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 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.67172 0.17172 0.50000 1.00000
  Tm4 Tm 0.32828 0.82828 0.50000 1.00000
  Tm5 Tm 0.17172 0.32828 0.50000 1.00000
  Tm6 Tm 0.82828 0.67172 0.50000 1.00000
  Tm7 Tm 0.88155 0.38155 0.50000 1.00000
  Tm8 Tm 0.11845 0.61845 0.50000 1.00000
  Tm9 Tm 0.38155 0.11845 0.50000 1.00000
  Tm10 Tm 0.61845 0.88155 0.50000 1.00000
  Ge1 Ge 0.56739 0.06739 0.00000 1.00000
  Ge2 Ge 0.43261 0.93261 0.00000 1.00000
  Ge3 Ge 0.06739 0.43261 0.00000 1.00000
  Ge4 Ge 0.93261 0.56739 0.00000 1.00000
  Ge5 Ge 0.66488 0.69804 0.00000 1.00000
  Ge6 Ge 0.33512 0.30196 0.00000 1.00000
  Ge7 Ge 0.16488 0.80196 0.00000 1.00000
  Ge8 Ge 0.83512 0.19804 0.00000 1.00000
  Ge9 Ge 0.30196 0.66488 0.00000 1.00000
  Ge10 Ge 0.69804 0.33512 0.00000 1.00000
  Ge11 Ge 0.19804 0.16488 0.00000 1.00000
  Ge12 Ge 0.80196 0.83512 0.00000 1.00000
  Ge13 Ge 0.65691 0.50777 0.50000 1.00000
  Ge14 Ge 0.34309 0.49223 0.50000 1.00000
  Ge15 Ge 0.15691 0.99223 0.50000 1.00000
  Ge16 Ge 0.84309 0.00777 0.50000 1.00000
  Ge17 Ge 0.49223 0.65691 0.50000 1.00000
  Ge18 Ge 0.50777 0.34309 0.50000 1.00000
  Ge19 Ge 0.00777 0.15691 0.50000 1.00000
  Ge20 Ge 0.99223 0.84309 0.50000 1.00000
  Os1 Os 0.74778 0.51805 0.00000 1.00000
  Os2 Os 0.25222 0.48195 0.00000 1.00000
  Os3 Os 0.24778 0.98195 0.00000 1.00000
  Os4 Os 0.75222 0.01805 0.00000 1.00000
  Os5 Os 0.48195 0.74778 0.00000 1.00000
  Os6 Os 0.51805 0.25222 0.00000 1.00000
  Os7 Os 0.01805 0.24778 0.00000 1.00000
  Os8 Os 0.98195 0.75222 0.00000 1.00000
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