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BeRh2

Alexandria ALEX

Alex-ID: agm005461749 · Space group: Cm (#8)

Basic Information

Formula
BeRh2
Alex-ID
agm005461749
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
74.14
ų
Cell a
4.8527
Å
Cell b
4.8527
Å
Cell c
5.8731
Å
α angle
82.34
°
β angle
82.34
°
γ angle
32.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeRh2
Be
2.00 · 33.3%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.2680
eV/atom
Corrected total energy
-38.4659
eV
Raw total energy
-38.4659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0701
eV
DOS at Fermi level
3.8471
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_63_spg8

Decomposition

BeRh Rh

Computed at

2023-03-19 05:49:32.712164

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: agm005461749).

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 agm005461749
data_agm005461749
_cell_length_a     4.85267
_cell_length_b     4.85267
_cell_length_c     5.87313
_cell_angle_alpha  82.34217
_cell_angle_beta   82.34217
_cell_angle_gamma  32.77517
_cell_volume       74.14369
_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 0.02580 0.02580 0.96388 1.00000
  Be2 Be 0.29103 0.29103 0.37047 1.00000
  Rh1 Rh 0.66630 0.66630 0.68581 1.00000
  Rh2 Rh 0.59196 0.59196 0.24636 1.00000
  Rh3 Rh 0.94169 0.94169 0.59056 1.00000
  Rh4 Rh 0.31655 0.31655 0.97626 1.00000
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