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BeCr2

Alexandria ALEX

Alex-ID: agm005450488 · Space group: Cmcm (#63)

Basic Information

Formula
BeCr2
Alex-ID
agm005450488
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
62.71
ų
Cell a
5.8759
Å
Cell b
5.8759
Å
Cell c
3.8518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCr2
Be
2.00 · 33.3%
Cr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1541
eV/atom
Formation energy
0.0353
eV/atom
Corrected total energy
-45.7340
eV
Raw total energy
-45.7340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
4.6126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Be2Cr Cr

Computed at

2023-03-19 05:26:19.980874

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: agm005450488).

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 agm005450488
data_agm005450488
_cell_length_a     5.87595
_cell_length_b     5.87595
_cell_length_c     3.85177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.86631
_cell_volume       62.70852
_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 0.09862 0.90138 0.25000 1.00000
  Be2 Be 0.90138 0.09862 0.75000 1.00000
  Cr1 Cr 0.43227 0.56773 0.25000 1.00000
  Cr2 Cr 0.56773 0.43227 0.75000 1.00000
  Cr3 Cr 0.76117 0.23883 0.25000 1.00000
  Cr4 Cr 0.23883 0.76117 0.75000 1.00000
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