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ErTm3Rh4

Alexandria ALEX

Alex-ID: agm016815786 · Space group: I4/mmm (#139)

Basic Information

Formula
ErTm3Rh4
Alex-ID
agm016815786
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
154.64
ų
Cell a
7.5428
Å
Cell b
7.5428
Å
Cell c
7.5428
Å
α angle
142.97
°
β angle
142.97
°
γ angle
53.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3Rh4
Er
1.00 · 12.5%
Tm
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.9670
eV/atom
Corrected total energy
-55.1194
eV
Raw total energy
-55.1194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
3.7730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

ErTm2Rh3 TmRh

Computed at

2024-12-29 21:59:18

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: agm016815786).

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 agm016815786
data_agm016815786
_cell_length_a     7.54276
_cell_length_b     7.54276
_cell_length_c     7.54276
_cell_angle_alpha  142.97265
_cell_angle_beta   142.97265
_cell_angle_gamma  53.36635
_cell_volume       154.63892
_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 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.75013 0.75013 0.00000 1.00000
  Tm3 Tm 0.24987 0.24987 0.00000 1.00000
  Rh1 Rh 0.87462 0.37462 0.50000 1.00000
  Rh2 Rh 0.12538 0.62538 0.50000 1.00000
  Rh3 Rh 0.62538 0.12538 0.50000 1.00000
  Rh4 Rh 0.37462 0.87462 0.50000 1.00000
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