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Tm2CoSi2Ru

Alexandria ALEX

Alex-ID: agm044857055 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Tm2CoSi2Ru
Alex-ID
agm044857055
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
202.12
ų
Cell a
4.2211
Å
Cell b
6.8166
Å
Cell c
7.0243
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2CoSi2Ru
Tm
4.00 · 33.3%
Co
2.00 · 16.7%
Si
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.8117
eV/atom
Corrected total energy
-82.1173
eV
Raw total energy
-82.1173
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5203
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D2_86_spg4

Decomposition

TmSiRu TmCoSi

Computed at

2024-11-01 06:39:43.981451

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: agm044857055).

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 agm044857055
data_agm044857055
_cell_length_a     4.22113
_cell_length_b     6.81663
_cell_length_c     7.02426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.11518
_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 0.50632 0.06177 1.00000
  Tm2 Tm 0.50000 0.00632 0.93823 1.00000
  Tm3 Tm 0.00000 0.48274 0.44136 1.00000
  Tm4 Tm 0.00000 0.98274 0.55864 1.00000
  Co1 Co 0.50000 0.85375 0.31979 1.00000
  Co2 Co 0.50000 0.35375 0.68021 1.00000
  Si1 Si 0.50000 0.19705 0.36372 1.00000
  Si2 Si 0.50000 0.69705 0.63628 1.00000
  Si3 Si 0.00000 0.80048 0.15214 1.00000
  Si4 Si 0.00000 0.30048 0.84786 1.00000
  Ru1 Ru 0.00000 0.15966 0.18406 1.00000
  Ru2 Ru 0.00000 0.65966 0.81594 1.00000
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