Navigation

HEAS Data Platform · Materials Science Database

Er2Si3GeRh4

Alexandria ALEX

Alex-ID: agm040393698 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Er2Si3GeRh4
Alex-ID
agm040393698
Elements
4
Sites
10
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
166.11
ų
Cell a
4.0709
Å
Cell b
4.0709
Å
Cell c
10.0235
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Si3GeRh4
Er
2.00 · 20.0%
Si
3.00 · 30.0%
Ge
1.00 · 10.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0571
eV/atom
Corrected total energy
-69.9888
eV
Raw total energy
-69.9888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_123_spg99

Decomposition

Er2Si3GeRh4

Computed at

2025-01-01 06:44:21

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: agm040393698).

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 agm040393698
data_agm040393698
_cell_length_a     4.07086
_cell_length_b     4.07086
_cell_length_c     10.02353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.10861
_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 0.00000 0.99815 1.00000
  Er2 Er 0.50000 0.50000 0.49973 1.00000
  Si1 Si 0.00000 0.00000 0.62121 1.00000
  Si2 Si 0.00000 0.00000 0.38088 1.00000
  Si3 Si 0.50000 0.50000 0.87273 1.00000
  Ge1 Ge 0.50000 0.50000 0.11587 1.00000
  Rh1 Rh 0.00000 0.50000 0.25752 1.00000
  Rh2 Rh 0.50000 0.00000 0.74822 1.00000
  Rh3 Rh 0.50000 0.00000 0.25752 1.00000
  Rh4 Rh 0.00000 0.50000 0.74822 1.00000
Get direct link