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Ho2Er(TmRh2)3

Alexandria ALEX

Alex-ID: agm048434384 · Space group: Immm (#71)

Basic Information

Formula
Ho2Er(TmRh2)3
Alex-ID
agm048434384
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
234.01
ų
Cell a
8.2995
Å
Cell b
8.2995
Å
Cell c
8.2995
Å
α angle
146.40
°
β angle
131.70
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Er(TmRh2)3
Ho
2.00 · 16.7%
Er
1.00 · 8.3%
Tm
3.00 · 25.0%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.9445
eV/atom
Corrected total energy
-82.5776
eV
Raw total energy
-82.5776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
5.9823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_208_spg12

Decomposition

HoTm2Rh3 ErTm2Rh3 Ho2ErRh3

Computed at

2024-12-29 22:14:26

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: agm048434384).

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 agm048434384
data_agm048434384
_cell_length_a     8.29953
_cell_length_b     8.29953
_cell_length_c     8.29953
_cell_angle_alpha  146.40298
_cell_angle_beta   131.70303
_cell_angle_gamma  60.11770
_cell_volume       234.00955
_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 0.83334 0.33334 0.50000 1.00000
  Ho2 Ho 0.16666 0.66666 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.66650 0.66650 0.00000 1.00000
  Tm2 Tm 0.33350 0.33350 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.41678 0.16640 0.25038 1.00000
  Rh2 Rh 0.25075 0.50000 0.75075 1.00000
  Rh3 Rh 0.58322 0.83360 0.74962 1.00000
  Rh4 Rh 0.08398 0.83360 0.25038 1.00000
  Rh5 Rh 0.74925 0.50000 0.24925 1.00000
  Rh6 Rh 0.91602 0.16640 0.74962 1.00000
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