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HoTm3Ru

Alexandria ALEX

Alex-ID: agm005804472 · Space group: C2/m (#12)

Basic Information

Formula
HoTm3Ru
Alex-ID
agm005804472
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.60
ų
Cell a
3.5143
Å
Cell b
9.4305
Å
Cell c
8.7030
Å
α angle
105.63
°
β angle
101.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm3Ru
Ho
2.00 · 20.0%
Tm
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2127
eV/atom
Formation energy
-0.0873
eV/atom
Corrected total energy
-55.4105
eV
Raw total energy
-55.4105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.5174
Total magnetisation
0.5656
μB

Additional Information

Prototype ID

ABC3_2567_spg12

Decomposition

Tm3Ru Ho

Computed at

2023-07-05 15:15:15.247198

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: agm005804472).

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 agm005804472
data_agm005804472
_cell_length_a     3.51431
_cell_length_b     9.43050
_cell_length_c     8.70298
_cell_angle_alpha  105.62764
_cell_angle_beta   101.64824
_cell_angle_gamma  90.00000
_cell_volume       271.59558
_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 0.69326 0.31013 0.38652 1.00000
  Ho2 Ho 0.30674 0.68987 0.61348 1.00000
  Tm1 Tm 0.00155 0.17689 0.00310 1.00000
  Tm2 Tm 0.99845 0.82311 0.99690 1.00000
  Tm3 Tm 0.31533 0.13115 0.63065 1.00000
  Tm4 Tm 0.68467 0.86885 0.36935 1.00000
  Tm5 Tm 0.09908 0.54078 0.19816 1.00000
  Tm6 Tm 0.90092 0.45922 0.80184 1.00000
  Ru1 Ru 0.86383 0.93587 0.72766 1.00000
  Ru2 Ru 0.13617 0.06413 0.27234 1.00000
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