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Ho3Tm2ScRh6

Alexandria ALEX

Alex-ID: agm032061997 · Space group: Cmmm (#65)

Basic Information

Formula
Ho3Tm2ScRh6
Alex-ID
agm032061997
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
229.68
ų
Cell a
7.4975
Å
Cell b
7.4975
Å
Cell c
6.7833
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Tm2ScRh6
Ho
3.00 · 25.0%
Tm
2.00 · 16.7%
Sc
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.9295
eV/atom
Corrected total energy
-84.2731
eV
Raw total energy
-84.2731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
5.9208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Ho2TmRh3 TmSc2Rh3

Computed at

2025-01-16 03:31:19

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: agm032061997).

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 agm032061997
data_agm032061997
_cell_length_a     7.49747
_cell_length_b     7.49747
_cell_length_c     6.78332
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.96081
_cell_volume       229.68277
_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 0.83355 0.16645 0.50000 1.00000
  Ho2 Ho 0.16645 0.83355 0.50000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.16515 0.83485 0.00000 1.00000
  Tm2 Tm 0.83485 0.16515 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.33563 0.66437 0.75608 1.00000
  Rh2 Rh 0.00000 0.00000 0.24114 1.00000
  Rh3 Rh 0.66437 0.33563 0.24392 1.00000
  Rh4 Rh 0.66437 0.33563 0.75608 1.00000
  Rh5 Rh 0.00000 0.00000 0.75886 1.00000
  Rh6 Rh 0.33563 0.66437 0.24392 1.00000
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