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Ho2Sn4Ru3

Alexandria ALEX

Alex-ID: agm033091663 · Space group: P2_1/c (#14)

Basic Information

Formula
Ho2Sn4Ru3
Alex-ID
agm033091663
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
369.02
ų
Cell a
7.2044
Å
Cell b
7.4472
Å
Cell c
7.2138
Å
α angle
90.00
°
β angle
107.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Sn4Ru3
Ho
4.00 · 22.2%
Sn
8.00 · 44.4%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.4352
eV/atom
Corrected total energy
-113.8250
eV
Raw total energy
-113.8250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
11.0221
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

Ho7Sn23Ru6 Ho(Sn3Ru2)2 HoSnRu

Computed at

2025-03-23 07:34:36

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: agm033091663).

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 agm033091663
data_agm033091663
_cell_length_a     7.20442
_cell_length_b     7.44721
_cell_length_c     7.21375
_cell_angle_alpha  90.00000
_cell_angle_beta   107.55086
_cell_angle_gamma  90.00000
_cell_volume       369.02108
_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 0.69291 0.69492 0.03982 1.00000
  Ho2 Ho 0.30709 0.19492 0.46018 1.00000
  Ho3 Ho 0.30709 0.30508 0.96018 1.00000
  Ho4 Ho 0.69291 0.80508 0.53982 1.00000
  Sn1 Sn 0.62274 0.41269 0.35539 1.00000
  Sn2 Sn 0.37726 0.91269 0.14461 1.00000
  Sn3 Sn 0.37726 0.58731 0.64461 1.00000
  Sn4 Sn 0.62274 0.08731 0.85539 1.00000
  Sn5 Sn 0.04891 0.84033 0.36552 1.00000
  Sn6 Sn 0.95109 0.34033 0.13448 1.00000
  Sn7 Sn 0.95109 0.15967 0.63448 1.00000
  Sn8 Sn 0.04891 0.65967 0.86552 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
  Ru3 Ru 0.72870 0.07542 0.25987 1.00000
  Ru4 Ru 0.27130 0.57542 0.24013 1.00000
  Ru5 Ru 0.27130 0.92458 0.74013 1.00000
  Ru6 Ru 0.72870 0.42458 0.75987 1.00000
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