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Be2H7Rh2

Alexandria ALEX

Alex-ID: agm006348362 · Space group: C2/m (#12)

Basic Information

Formula
Be2H7Rh2
Alex-ID
agm006348362
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.10
ų
Cell a
4.8407
Å
Cell b
4.8407
Å
Cell c
4.6596
Å
α angle
61.72
°
β angle
61.72
°
γ angle
68.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2H7Rh2
Be
2.00 · 18.2%
H
7.00 · 63.6%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
-0.0611
eV/atom
Corrected total energy
-45.5053
eV
Raw total energy
-45.5053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_445_spg12

Decomposition

H2 BeRh

Computed at

2024-02-26 13:47:32

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: agm006348362).

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 agm006348362
data_agm006348362
_cell_length_a     4.84067
_cell_length_b     4.84067
_cell_length_c     4.65962
_cell_angle_alpha  61.72207
_cell_angle_beta   61.72207
_cell_angle_gamma  68.06150
_cell_volume       83.09811
_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 0.26656 0.73344 0.50000 1.00000
  Be2 Be 0.73344 0.26656 0.50000 1.00000
  H1 H 0.98311 0.53786 0.73869 1.00000
  H2 H 0.46214 0.01689 0.26131 1.00000
  H3 H 0.01689 0.46214 0.26131 1.00000
  H4 H 0.53786 0.98311 0.73869 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.51669 0.51669 0.74708 1.00000
  H7 H 0.48331 0.48331 0.25292 1.00000
  Rh1 Rh 0.23243 0.23243 0.56415 1.00000
  Rh2 Rh 0.76757 0.76757 0.43585 1.00000
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