Er2(GeRh3)3

Alexandria ALEX

Alex-ID: agm026432147 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Er2(GeRh3)3

Alex-ID

agm026432147

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

444.55

Å³

Cell a

7.5596

Cell b

7.5596

Cell c

8.9452

α angle

90.00

β angle

90.00

γ angle

119.58

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er2(GeRh3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0103

eV/atom

Formation energy

-0.6392

eV/atom

Corrected total energy

-196.1789

Raw total energy

-196.1789

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0057

DOS at Fermi level

25.3127

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_364_spg63

Decomposition

Er6Ge19Rh30 ErRh3 Rh

Computed at

2024-11-07 11:46:25.302076

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: agm026432147).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm026432147
data_agm026432147
_cell_length_a     7.55957
_cell_length_b     7.55957
_cell_length_c     8.94520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.58328
_cell_volume       444.55265
_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 0.67563 0.98443 0.75000 1.00000
  Er2 Er 0.32437 0.01557 0.25000 1.00000
  Er3 Er 0.98443 0.67563 0.75000 1.00000
  Er4 Er 0.01557 0.32437 0.25000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Ge3 Ge 0.32417 0.67583 0.50000 1.00000
  Ge4 Ge 0.67583 0.32417 0.00000 1.00000
  Ge5 Ge 0.67583 0.32417 0.50000 1.00000
  Ge6 Ge 0.32417 0.67583 0.00000 1.00000
  Rh1 Rh 0.12983 0.12983 0.75000 1.00000
  Rh2 Rh 0.87017 0.87017 0.25000 1.00000
  Rh3 Rh 0.32707 0.32707 0.03628 1.00000
  Rh4 Rh 0.67293 0.67293 0.53628 1.00000
  Rh5 Rh 0.32707 0.32707 0.46372 1.00000
  Rh6 Rh 0.67293 0.67293 0.96372 1.00000
  Rh7 Rh 0.55493 0.35097 0.75000 1.00000
  Rh8 Rh 0.44507 0.64903 0.25000 1.00000
  Rh9 Rh 0.35097 0.55493 0.75000 1.00000
  Rh10 Rh 0.64903 0.44507 0.25000 1.00000
  Rh11 Rh 0.33810 0.99474 0.58741 1.00000
  Rh12 Rh 0.66190 0.00526 0.08741 1.00000
  Rh13 Rh 0.99474 0.33810 0.91259 1.00000
  Rh14 Rh 0.00526 0.66190 0.41259 1.00000
  Rh15 Rh 0.66190 0.00526 0.41259 1.00000
  Rh16 Rh 0.33810 0.99474 0.91259 1.00000
  Rh17 Rh 0.00526 0.66190 0.08741 1.00000
  Rh18 Rh 0.99474 0.33810 0.58741 1.00000

Get direct link