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Tm2Co6SiOs

Alexandria ALEX

Alex-ID: agm013484876 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tm2Co6SiOs
Alex-ID
agm013484876
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.02
ų
Cell a
5.9920
Å
Cell b
5.9920
Å
Cell c
6.7343
Å
α angle
57.18
°
β angle
57.18
°
γ angle
47.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Co6SiOs
Tm
2.00 · 20.0%
Co
6.00 · 60.0%
Si
1.00 · 10.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2564
eV/atom
Formation energy
-0.1037
eV/atom
Corrected total energy
-69.3755
eV
Raw total energy
-69.3755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
11.3882
Total magnetisation
7.6484
μB

Additional Information

Prototype ID

ABC2D6_414_spg12

Decomposition

TmCo3 Tm2Co17 TmCo3Si2 TmOs2

Computed at

2024-07-13 16:06:08.205112

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: agm013484876).

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 agm013484876
data_agm013484876
_cell_length_a     5.99195
_cell_length_b     5.99195
_cell_length_c     6.73435
_cell_angle_alpha  57.17932
_cell_angle_beta   57.17932
_cell_angle_gamma  47.68776
_cell_volume       144.02280
_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 0.50829 0.50829 0.74516 1.00000
  Tm2 Tm 0.49171 0.49171 0.25484 1.00000
  Co1 Co 0.99612 0.49753 0.19218 1.00000
  Co2 Co 0.49753 0.99612 0.19218 1.00000
  Co3 Co 0.19069 0.19069 0.55316 1.00000
  Co4 Co 0.80931 0.80931 0.44684 1.00000
  Co5 Co 0.50247 0.00388 0.80782 1.00000
  Co6 Co 0.00388 0.50247 0.80782 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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