Tm5(Si7Ru2)2

Alexandria ALEX

Alex-ID: agm008207828 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Tm5(Si7Ru2)2

Alex-ID

agm008207828

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

789.05

Å³

Cell a

7.9826

Cell b

7.8838

Cell c

12.6836

α angle

81.31

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tm5(Si7Ru2)2

10.00 · 21.7%

28.00 · 60.9%

8.00 · 17.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.6842

eV/atom

Corrected total energy

-302.2405

Raw total energy

-302.2405

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0100

DOS at Fermi level

18.7824

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A4B5C14_6_spg2

Decomposition

Tm5(Si7Ru2)2

Computed at

2024-10-02 04:59:00.239393

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: agm008207828).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008207828
data_agm008207828
_cell_length_a     7.98261
_cell_length_b     7.88380
_cell_length_c     12.68365
_cell_angle_alpha  81.30575
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       789.05196
_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 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.25387 0.84266 0.13544 1.00000
  Tm4 Tm 0.75387 0.65734 0.86456 1.00000
  Tm5 Tm 0.74613 0.15734 0.86456 1.00000
  Tm6 Tm 0.24613 0.34266 0.13544 1.00000
  Tm7 Tm 0.24898 0.16098 0.86556 1.00000
  Tm8 Tm 0.74898 0.33902 0.13444 1.00000
  Tm9 Tm 0.75102 0.83902 0.13444 1.00000
  Tm10 Tm 0.25102 0.66098 0.86556 1.00000
  Si1 Si 0.66800 0.16599 0.49966 1.00000
  Si2 Si 0.16800 0.33401 0.50034 1.00000
  Si3 Si 0.33200 0.83401 0.50034 1.00000
  Si4 Si 0.83200 0.66599 0.49966 1.00000
  Si5 Si 0.50006 0.11148 0.05573 1.00000
  Si6 Si 0.00006 0.38852 0.94427 1.00000
  Si7 Si 0.49994 0.88852 0.94427 1.00000
  Si8 Si 0.99994 0.61148 0.05573 1.00000
  Si9 Si 0.00572 0.76390 0.32039 1.00000
  Si10 Si 0.50572 0.73610 0.67961 1.00000
  Si11 Si 0.99428 0.23610 0.67961 1.00000
  Si12 Si 0.49428 0.26390 0.32039 1.00000
  Si13 Si 0.99500 0.32346 0.32040 1.00000
  Si14 Si 0.49500 0.17654 0.67960 1.00000
  Si15 Si 0.00500 0.67654 0.67960 1.00000
  Si16 Si 0.50500 0.82346 0.32040 1.00000
  Si17 Si 0.27805 0.04971 0.32074 1.00000
  Si18 Si 0.77805 0.45029 0.67926 1.00000
  Si19 Si 0.72195 0.95029 0.67926 1.00000
  Si20 Si 0.22195 0.54971 0.32074 1.00000
  Si21 Si 0.72185 0.03877 0.32048 1.00000
  Si22 Si 0.22185 0.46123 0.67952 1.00000
  Si23 Si 0.27815 0.96123 0.67952 1.00000
  Si24 Si 0.77815 0.53877 0.32048 1.00000
  Si25 Si 0.99910 0.10865 0.05717 1.00000
  Si26 Si 0.49910 0.39135 0.94283 1.00000
  Si27 Si 0.00090 0.89135 0.94283 1.00000
  Si28 Si 0.50090 0.60865 0.05717 1.00000
  Ru1 Ru 0.37426 0.12912 0.50049 1.00000
  Ru2 Ru 0.87426 0.37088 0.49951 1.00000
  Ru3 Ru 0.62574 0.87088 0.49951 1.00000
  Ru4 Ru 0.12574 0.62912 0.50049 1.00000
  Ru5 Ru 0.99992 0.06193 0.24534 1.00000
  Ru6 Ru 0.49992 0.43807 0.75466 1.00000
  Ru7 Ru 0.00008 0.93807 0.75466 1.00000
  Ru8 Ru 0.50008 0.56193 0.24534 1.00000

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