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HoTm2Si2Ru5

Alexandria ALEX

Alex-ID: agm034295442 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
HoTm2Si2Ru5
Alex-ID
agm034295442
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
339.03
ų
Cell a
10.1091
Å
Cell b
10.1091
Å
Cell c
3.3174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm2Si2Ru5
Ho
2.00 · 10.0%
Tm
4.00 · 20.0%
Si
4.00 · 20.0%
Ru
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.6368
eV/atom
Corrected total energy
-154.2291
eV
Raw total energy
-154.2291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
11.9831
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_57_spg55

Decomposition

Tm4Ru3 TmRu2 Ho(SiRu)2

Computed at

2024-11-28 02:52:15.055029

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: agm034295442).

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 agm034295442
data_agm034295442
_cell_length_a     10.10914
_cell_length_b     10.10914
_cell_length_c     3.31745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.02548
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.17298 0.67298 0.00000 1.00000
  Tm2 Tm 0.82702 0.32702 0.00000 1.00000
  Tm3 Tm 0.32702 0.17298 0.00000 1.00000
  Tm4 Tm 0.67298 0.82702 0.00000 1.00000
  Si1 Si 0.62546 0.12546 0.00000 1.00000
  Si2 Si 0.37454 0.87454 0.00000 1.00000
  Si3 Si 0.87454 0.62546 0.00000 1.00000
  Si4 Si 0.12546 0.37454 0.00000 1.00000
  Ru1 Ru 0.07106 0.21568 0.50000 1.00000
  Ru2 Ru 0.92894 0.78432 0.50000 1.00000
  Ru3 Ru 0.78432 0.07106 0.50000 1.00000
  Ru4 Ru 0.42894 0.71568 0.50000 1.00000
  Ru5 Ru 0.21568 0.92894 0.50000 1.00000
  Ru6 Ru 0.57106 0.28432 0.50000 1.00000
  Ru7 Ru 0.71568 0.57106 0.50000 1.00000
  Ru8 Ru 0.28432 0.42894 0.50000 1.00000
  Ru9 Ru 0.00000 0.50000 0.50000 1.00000
  Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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