Navigation

HEAS Data Platform · Materials Science Database

BeRh2Cl

Alexandria ALEX

Alex-ID: agm002800546 · Space group: I-42d (#122)

Basic Information

Formula
BeRh2Cl
Alex-ID
agm002800546
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
118.43
ų
Cell a
3.9929
Å
Cell b
3.9929
Å
Cell c
7.9471
Å
α angle
75.45
°
β angle
75.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeRh2Cl
Be
2.00 · 25.0%
Rh
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0366
eV/atom
Formation energy
0.1981
eV/atom
Corrected total energy
-37.7808
eV
Raw total energy
-37.7808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

BeRh Rh BeCl2

Computed at

2016-12-20 05:32:41

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: agm002800546).

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 agm002800546
data_agm002800546
_cell_length_a     3.99287
_cell_length_b     3.99287
_cell_length_c     7.94705
_cell_angle_alpha  75.45047
_cell_angle_beta   75.45047
_cell_angle_gamma  90.00000
_cell_volume       118.43412
_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 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Rh1 Rh 0.61879 0.12500 0.25000 1.00000
  Rh2 Rh 0.13121 0.62500 0.25000 1.00000
  Rh3 Rh 0.37500 0.38121 0.75000 1.00000
  Rh4 Rh 0.87500 0.86879 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.75000 0.25000 0.50000 1.00000
Get direct link