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Er(Tm3Rh)2

Alexandria ALEX

Alex-ID: agm005646679 · Space group: C2/m (#12)

Basic Information

Formula
Er(Tm3Rh)2
Alex-ID
agm005646679
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.19
ų
Cell a
3.6899
Å
Cell b
8.0655
Å
Cell c
8.4140
Å
α angle
80.69
°
β angle
77.33
°
γ angle
76.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Tm3Rh)2
Er
1.00 · 11.1%
Tm
6.00 · 66.7%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.4362
eV/atom
Corrected total energy
-50.0209
eV
Raw total energy
-50.0209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1813_spg12

Decomposition

ErTm2Rh Er5Tm Tm3Rh

Computed at

2023-07-09 06:52:57.676791

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: agm005646679).

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 agm005646679
data_agm005646679
_cell_length_a     3.68993
_cell_length_b     8.06550
_cell_length_c     8.41405
_cell_angle_alpha  80.68938
_cell_angle_beta   77.33372
_cell_angle_gamma  76.77664
_cell_volume       236.19159
_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 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.02017 0.14894 0.81072 1.00000
  Tm2 Tm 0.27435 0.33608 0.11522 1.00000
  Tm3 Tm 0.72565 0.66392 0.88478 1.00000
  Tm4 Tm 0.30611 0.83445 0.55333 1.00000
  Tm5 Tm 0.69389 0.16555 0.44667 1.00000
  Tm6 Tm 0.97983 0.85106 0.18928 1.00000
  Rh1 Rh 0.40217 0.42619 0.76946 1.00000
  Rh2 Rh 0.59783 0.57381 0.23054 1.00000
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