Navigation

HEAS Data Platform · Materials Science Database

Er3Si8Rh3

Alexandria ALEX

Alex-ID: agm003375845 · Space group: Immm (#71)

Basic Information

Formula
Er3Si8Rh3
Alex-ID
agm003375845
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.00
ų
Cell a
4.1702
Å
Cell b
7.7383
Å
Cell c
7.7383
Å
α angle
75.15
°
β angle
74.37
°
γ angle
74.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Si8Rh3
Er
3.00 · 21.4%
Si
8.00 · 57.1%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1661
eV/atom
Formation energy
-0.6610
eV/atom
Corrected total energy
-88.3803
eV
Raw total energy
-88.3803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.3075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_34_spg71

Decomposition

Er2Si3Rh Er2Si5Rh3 Er5(Si7Rh2)2

Computed at

2022-02-09 00:27:29.489594

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: agm003375845).

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 agm003375845
data_agm003375845
_cell_length_a     4.17018
_cell_length_b     7.73835
_cell_length_c     7.73835
_cell_angle_alpha  75.14750
_cell_angle_beta   74.36850
_cell_angle_gamma  74.36850
_cell_volume       226.99846
_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 0.50000 1.00000
  Er2 Er 0.81309 0.18691 0.18691 1.00000
  Er3 Er 0.18691 0.81309 0.81309 1.00000
  Si1 Si 0.62749 0.08471 0.66032 1.00000
  Si2 Si 0.37251 0.91529 0.33968 1.00000
  Si3 Si 0.62749 0.66032 0.08471 1.00000
  Si4 Si 0.37251 0.33968 0.91529 1.00000
  Si5 Si 0.83213 0.79656 0.53919 1.00000
  Si6 Si 0.16787 0.20344 0.46081 1.00000
  Si7 Si 0.83213 0.53919 0.79656 1.00000
  Si8 Si 0.16787 0.46081 0.20344 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.77348 0.22652 1.00000
  Rh3 Rh 0.00000 0.22652 0.77348 1.00000
Get direct link