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Er3H9Rh2

Alexandria ALEX

Alex-ID: agm006202079 · Space group: P-3m1 (#164)

Basic Information

Formula
Er3H9Rh2
Alex-ID
agm006202079
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
134.54
ų
Cell a
4.9869
Å
Cell b
4.9868
Å
Cell c
6.2467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3H9Rh2
Rh
2.00 · 14.3%
Er
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.6090
eV/atom
Corrected total energy
-66.0747
eV
Raw total energy
-66.0747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

ErH3 ErH3Rh

Computed at

2024-02-02 08:21:07

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: agm006202079).

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 agm006202079
data_agm006202079
_cell_length_a     4.98692
_cell_length_b     4.98682
_cell_length_c     6.24672
_cell_angle_alpha  89.99951
_cell_angle_beta   89.99984
_cell_angle_gamma  120.00021
_cell_volume       134.53567
_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
  Rh1 Rh 0.33333 0.66666 0.79394 1.00000
  Rh2 Rh 0.66667 0.33334 0.20606 1.00000
  Er1 Er 0.33333 0.66666 0.32473 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  Er3 Er 0.66667 0.33334 0.67527 1.00000
  H1 H 0.84403 0.68807 0.33655 1.00000
  H2 H 0.84403 0.15596 0.33654 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.15597 0.84404 0.66346 1.00000
  H5 H 0.68808 0.84404 0.66347 1.00000
  H6 H 0.31192 0.15596 0.33653 1.00000
  H7 H 0.15597 0.31193 0.66345 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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