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HoTm3(HfRh3)2

Alexandria ALEX

Alex-ID: agm031888321 · Space group: Cmmm (#65)

Basic Information

Formula
HoTm3(HfRh3)2
Alex-ID
agm031888321
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
225.66
ų
Cell a
7.3448
Å
Cell b
7.3448
Å
Cell c
6.9554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoTm3(HfRh3)2
Ho
1.00 · 8.3%
Tm
3.00 · 25.0%
Hf
2.00 · 16.7%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-0.9379
eV/atom
Corrected total energy
-93.2628
eV
Raw total energy
-93.2628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
4.4401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Tm3HfRh4 HoTm2Rh3 HfRh

Computed at

2025-01-21 19:54:59

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: agm031888321).

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 agm031888321
data_agm031888321
_cell_length_a     7.34478
_cell_length_b     7.34478
_cell_length_c     6.95537
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.02943
_cell_volume       225.65507
_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 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.16670 0.83330 0.00000 1.00000
  Tm2 Tm 0.83330 0.16670 0.00000 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.83275 0.16725 0.50000 1.00000
  Hf2 Hf 0.16725 0.83275 0.50000 1.00000
  Rh1 Rh 0.67162 0.32838 0.26751 1.00000
  Rh2 Rh 0.00000 0.00000 0.74085 1.00000
  Rh3 Rh 0.32838 0.67162 0.73249 1.00000
  Rh4 Rh 0.32838 0.67162 0.26751 1.00000
  Rh5 Rh 0.00000 0.00000 0.25915 1.00000
  Rh6 Rh 0.67162 0.32838 0.73249 1.00000
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