Er2(SbRh3)3

Alexandria ALEX

Alex-ID: agm024574755 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Er2(SbRh3)3

Alex-ID

agm024574755

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

486.30

Å³

Cell a

7.9044

Cell b

7.9044

Cell c

9.0492

α angle

90.00

β angle

90.00

γ angle

120.67

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er2(SbRh3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0215

eV/atom

Formation energy

-0.5823

eV/atom

Corrected total energy

-191.6148

Raw total energy

-191.6148

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0124

DOS at Fermi level

20.1717

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_2_spg63

Decomposition

SbRh2 Er2SbRh5

Computed at

2024-11-13 13:59:47.314368

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: agm024574755).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm024574755
data_agm024574755
_cell_length_a     7.90437
_cell_length_b     7.90437
_cell_length_c     9.04921
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.66944
_cell_volume       486.30297
_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 0.16792 0.48768 0.25000 1.00000
  Er2 Er 0.83208 0.51232 0.75000 1.00000
  Er3 Er 0.48768 0.16792 0.25000 1.00000
  Er4 Er 0.51232 0.83208 0.75000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.82052 0.17948 0.00000 1.00000
  Sb4 Sb 0.17948 0.82052 0.50000 1.00000
  Sb5 Sb 0.17948 0.82052 0.00000 1.00000
  Sb6 Sb 0.82052 0.17948 0.50000 1.00000
  Rh1 Rh 0.64397 0.64397 0.25000 1.00000
  Rh2 Rh 0.35603 0.35603 0.75000 1.00000
  Rh3 Rh 0.83211 0.83211 0.55802 1.00000
  Rh4 Rh 0.16789 0.16789 0.05802 1.00000
  Rh5 Rh 0.83211 0.83211 0.94198 1.00000
  Rh6 Rh 0.16789 0.16789 0.44198 1.00000
  Rh7 Rh 0.04131 0.84629 0.25000 1.00000
  Rh8 Rh 0.95869 0.15371 0.75000 1.00000
  Rh9 Rh 0.84629 0.04131 0.25000 1.00000
  Rh10 Rh 0.15371 0.95869 0.75000 1.00000
  Rh11 Rh 0.83530 0.50230 0.08612 1.00000
  Rh12 Rh 0.16470 0.49770 0.58612 1.00000
  Rh13 Rh 0.50230 0.83530 0.41388 1.00000
  Rh14 Rh 0.49770 0.16470 0.91388 1.00000
  Rh15 Rh 0.16470 0.49770 0.91388 1.00000
  Rh16 Rh 0.83530 0.50230 0.41388 1.00000
  Rh17 Rh 0.49770 0.16470 0.58612 1.00000
  Rh18 Rh 0.50230 0.83530 0.08612 1.00000

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