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BeCrRh4

Alexandria ALEX

Alex-ID: agm005452927 · Space group: F-43m (#216)

Basic Information

Formula
BeCrRh4
Alex-ID
agm005452927
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
91.06
ų
Cell a
5.0499
Å
Cell b
5.0499
Å
Cell c
5.0499
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCrRh4
Be
1.00 · 16.7%
Cr
1.00 · 16.7%
Rh
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6778
eV/atom
Formation energy
0.3971
eV/atom
Corrected total energy
-40.3727
eV
Raw total energy
-40.3726
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0054
Total magnetisation
2.5808
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

CrRh3 BeRh

Computed at

2023-03-19 05:26:04.767838

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: agm005452927).

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 agm005452927
data_agm005452927
_cell_length_a     5.04994
_cell_length_b     5.04994
_cell_length_c     5.04994
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       91.06318
_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 0.75000 0.75000 0.75000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.37524 0.87427 0.37524 1.00000
  Rh2 Rh 0.87427 0.37524 0.37524 1.00000
  Rh3 Rh 0.37524 0.37524 0.87427 1.00000
  Rh4 Rh 0.37524 0.37524 0.37524 1.00000
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