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Er2Tm2Rh3

Alexandria ALEX

Alex-ID: agm003306014 · Space group: R-3m (#166)

Basic Information

Formula
Er2Tm2Rh3
Alex-ID
agm003306014
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.15
ų
Cell a
4.7472
Å
Cell b
4.7485
Å
Cell c
8.3150
Å
α angle
106.71
°
β angle
89.97
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Tm2Rh3
Er
2.00 · 28.6%
Tm
2.00 · 28.6%
Rh
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-0.8491
eV/atom
Corrected total energy
-46.0670
eV
Raw total energy
-46.0670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_273_spg166

Decomposition

Tm5Rh3 Er5Rh3 ErTm2Rh3

Computed at

2022-02-03 21:55:31.254870

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: agm003306014).

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 agm003306014
data_agm003306014
_cell_length_a     4.74715
_cell_length_b     4.74854
_cell_length_c     8.31498
_cell_angle_alpha  106.70781
_cell_angle_beta   89.97115
_cell_angle_gamma  119.99077
_cell_volume       153.15228
_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
  Er1 Er 0.87511 0.75024 0.62502 1.00000
  Er2 Er 0.12489 0.24976 0.37498 1.00000
  Tm1 Tm 0.62422 0.24856 0.87303 1.00000
  Tm2 Tm 0.37578 0.75144 0.12697 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.74885 0.49764 0.24663 1.00000
  Rh3 Rh 0.25115 0.50236 0.75337 1.00000
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