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ErSi3Rh

Alexandria ALEX

Alex-ID: agm005806840 · Space group: I4mm (#107)

Basic Information

Formula
ErSi3Rh
Alex-ID
agm005806840
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
84.27
ų
Cell a
4.1462
Å
Cell b
4.1462
Å
Cell c
5.7118
Å
α angle
111.28
°
β angle
111.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSi3Rh
Er
1.00 · 20.0%
Si
3.00 · 60.0%
Rh
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.7490
eV/atom
Corrected total energy
-31.9283
eV
Raw total energy
-31.9283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Er2Si5Rh3 Er5(Si7Rh2)2 Si

Computed at

2023-07-05 19:22:15.553975

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: agm005806840).

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 agm005806840
data_agm005806840
_cell_length_a     4.14625
_cell_length_b     4.14625
_cell_length_c     5.71183
_cell_angle_alpha  111.28163
_cell_angle_beta   111.28161
_cell_angle_gamma  90.00000
_cell_volume       84.27166
_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 0.99708 0.99708 0.99417 1.00000
  Si1 Si 0.26424 0.76424 0.52848 1.00000
  Si2 Si 0.76424 0.26424 0.52848 1.00000
  Si3 Si 0.41441 0.41441 0.82883 1.00000
  Rh1 Rh 0.65028 0.65028 0.30055 1.00000
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