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ErSiRh2

Alexandria ALEX

Alex-ID: agm005776914 · Space group: Fmmm (#69)

Basic Information

Formula
ErSiRh2
Alex-ID
agm005776914
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
130.44
ų
Cell a
5.5139
Å
Cell b
5.5139
Å
Cell c
5.6405
Å
α angle
114.75
°
β angle
114.75
°
γ angle
98.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSiRh2
Er
2.00 · 25.0%
Si
2.00 · 25.0%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2362
eV/atom
Formation energy
-0.8079
eV/atom
Corrected total energy
-55.8407
eV
Raw total energy
-55.8407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1131
eV
DOS at Fermi level
3.2330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7825_spg69

Decomposition

ErSi2Rh3 Er3Si2Rh5

Computed at

2023-07-13 12:39:42.632245

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: agm005776914).

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 agm005776914
data_agm005776914
_cell_length_a     5.51390
_cell_length_b     5.51390
_cell_length_c     5.64051
_cell_angle_alpha  114.74857
_cell_angle_beta   114.74858
_cell_angle_gamma  98.25037
_cell_volume       130.44362
_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 0.21964 0.78036 1.00000 1.00000
  Er2 Er 0.78036 0.21964 0.00000 1.00000
  Si1 Si 0.27314 0.27314 0.54628 1.00000
  Si2 Si 0.72686 0.72686 0.45372 1.00000
  Rh1 Rh 0.28836 0.28836 0.00000 1.00000
  Rh2 Rh 0.75000 0.25000 0.50000 1.00000
  Rh3 Rh 0.71164 0.71164 1.00000 1.00000
  Rh4 Rh 0.25000 0.75000 0.50000 1.00000
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