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Ho3TmRh3

Alexandria ALEX

Alex-ID: agm003545784 · Space group: Cmmm (#65)

Basic Information

Formula
Ho3TmRh3
Alex-ID
agm003545784
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
314.60
ų
Cell a
6.8778
Å
Cell b
6.8781
Å
Cell c
6.6508
Å
α angle
90.02
°
β angle
90.02
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3TmRh3
Ho
6.00 · 42.9%
Tm
2.00 · 14.3%
Rh
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0935
eV/atom
Formation energy
-0.7590
eV/atom
Corrected total energy
-91.1494
eV
Raw total energy
-91.1494
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
6.1760
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

HoTm2Rh3 Ho5Rh3

Computed at

2022-04-04 05:20:47.276822

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: agm003545784).

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 agm003545784
data_agm003545784
_cell_length_a     6.87784
_cell_length_b     6.87807
_cell_length_c     6.65080
_cell_angle_alpha  90.02204
_cell_angle_beta   90.02107
_cell_angle_gamma  89.31002
_cell_volume       314.60168
_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 0.75360 0.75361 0.49968 1.00000
  Ho2 Ho 0.24525 0.75475 0.50000 1.00000
  Ho3 Ho 0.75475 0.24525 0.50000 1.00000
  Ho4 Ho 0.25214 0.74787 1.00000 1.00000
  Ho5 Ho 0.74786 0.25213 0.00000 1.00000
  Ho6 Ho 0.24640 0.24639 0.50032 1.00000
  Tm1 Tm 0.76122 0.76122 0.99968 1.00000
  Tm2 Tm 0.23878 0.23878 0.00032 1.00000
  Rh1 Rh 0.99999 0.99999 0.24955 1.00000
  Rh2 Rh 0.99999 0.49999 0.75166 1.00000
  Rh3 Rh 0.49999 0.99999 0.75167 1.00000
  Rh4 Rh 0.00001 0.50001 0.24834 1.00000
  Rh5 Rh 0.50001 0.00001 0.24833 1.00000
  Rh6 Rh 0.00001 0.00001 0.75045 1.00000
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