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BeH8Rh2Pb

Alexandria ALEX

Alex-ID: agm007205235 · Space group: R-3 (#148)

Basic Information

Formula
BeH8Rh2Pb
Alex-ID
agm007205235
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
104.24
ų
Cell a
6.5942
Å
Cell b
6.5942
Å
Cell c
6.5942
Å
α angle
39.46
°
β angle
39.46
°
γ angle
39.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeH8Rh2Pb
Be
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1829
eV/atom
Formation energy
0.0238
eV/atom
Corrected total energy
-47.7694
eV
Raw total energy
-47.7694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6076
eV
DOS at Fermi level
1.6782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_4_spg155

Decomposition

H8Rh3 H6Pb H2RhPb BeRh

Computed at

2024-10-22 09:32:54.439404

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: agm007205235).

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 agm007205235
data_agm007205235
_cell_length_a     6.59422
_cell_length_b     6.59422
_cell_length_c     6.59422
_cell_angle_alpha  39.45785
_cell_angle_beta   39.45785
_cell_angle_gamma  39.45785
_cell_volume       104.23755
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20262 0.20262 0.20262 1.00000
  H2 H 0.91896 0.25674 0.66099 1.00000
  H3 H 0.79738 0.79738 0.79738 1.00000
  H4 H 0.25674 0.66099 0.91896 1.00000
  H5 H 0.74326 0.33901 0.08104 1.00000
  H6 H 0.66099 0.91896 0.25674 1.00000
  H7 H 0.33901 0.08104 0.74326 1.00000
  H8 H 0.08104 0.74326 0.33901 1.00000
  Rh1 Rh 0.29115 0.29115 0.29115 1.00000
  Rh2 Rh 0.70885 0.70885 0.70885 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
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