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HoTm2NiRu2

Alexandria ALEX

Alex-ID: agm065322173 · Space group: P-3m1 (#164)

Basic Information

Formula
HoTm2NiRu2
Alex-ID
agm065322173
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
113.38
ų
Cell a
4.7515
Å
Cell b
4.7515
Å
Cell c
5.7988
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm2NiRu2
Ho
1.00 · 16.7%
Tm
2.00 · 33.3%
Ni
1.00 · 16.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.4508
eV/atom
Corrected total energy
-40.5617
eV
Raw total energy
-40.5617
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1513
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_32_spg164

Decomposition

Tm3NiRu2 Ho3NiRu2

Computed at

2024-10-27 07:04:22.502389

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: agm065322173).

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 agm065322173
data_agm065322173
_cell_length_a     4.75153
_cell_length_b     4.75153
_cell_length_c     5.79880
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       113.37995
_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
  Tm1 Tm 0.33333 0.66667 0.66567 1.00000
  Tm2 Tm 0.66667 0.33333 0.33433 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.33333 0.66667 0.16940 1.00000
  Ru2 Ru 0.66667 0.33333 0.83060 1.00000
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