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ErGeRh2

Alexandria ALEX

Alex-ID: agm002278024 · Space group: Cmcm (#63)

Basic Information

Formula
ErGeRh2
Alex-ID
agm002278024
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.78
ų
Cell a
3.4580
Å
Cell b
5.6854
Å
Cell c
7.3565
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGeRh2
Ge
2.00 · 25.0%
Rh
4.00 · 50.0%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-0.8175
eV/atom
Corrected total energy
-54.3059
eV
Raw total energy
-54.3059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0456
eV
DOS at Fermi level
5.1351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Er3Ge4Rh7 Er2GeRh3

Computed at

2018-09-25 10:28:24

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: agm002278024).

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 agm002278024
data_agm002278024
_cell_length_a     3.45798
_cell_length_b     5.68542
_cell_length_c     7.35655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.69989
_cell_volume       137.78379
_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
  Ge1 Ge 0.23874 0.47711 0.25000 1.00000
  Ge2 Ge 0.76126 0.52289 0.75000 1.00000
  Rh1 Rh 0.36150 0.72400 0.54792 1.00000
  Rh2 Rh 0.63850 0.27600 0.45208 1.00000
  Rh3 Rh 0.63850 0.27600 0.04792 1.00000
  Rh4 Rh 0.36150 0.72400 0.95208 1.00000
  Er1 Er 0.96228 0.92481 0.25000 1.00000
  Er2 Er 0.03772 0.07519 0.75000 1.00000
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