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Er3(GeRh)2

Alexandria ALEX

Alex-ID: agm009980967 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Er3(GeRh)2
Alex-ID
agm009980967
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
148.73
ų
Cell a
9.4009
Å
Cell b
9.4009
Å
Cell c
9.4009
Å
α angle
156.51
°
β angle
153.28
°
γ angle
35.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(GeRh)2
Er
3.00 · 42.9%
Ge
2.00 · 28.6%
Rh
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.8365
eV/atom
Corrected total energy
-43.4814
eV
Raw total energy
-43.4814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7414
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_203_spg71

Decomposition

ErGeRh Er4Ge3 ErRh

Computed at

2024-03-25 22:30:21.292404

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: agm009980967).

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 agm009980967
data_agm009980967
_cell_length_a     9.40094
_cell_length_b     9.40094
_cell_length_c     9.40094
_cell_angle_alpha  156.50559
_cell_angle_beta   153.28243
_cell_angle_gamma  35.87157
_cell_volume       148.73239
_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 0.00000 1.00000
  Er2 Er 0.31692 0.81692 0.50000 1.00000
  Er3 Er 0.68308 0.18308 0.50000 1.00000
  Ge1 Ge 0.85530 0.35530 0.50000 1.00000
  Ge2 Ge 0.14470 0.64470 0.50000 1.00000
  Rh1 Rh 0.42761 0.42761 0.00000 1.00000
  Rh2 Rh 0.57239 0.57239 0.00000 1.00000
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