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BeCr

Alexandria ALEX

Alex-ID: agm004450596 · Space group: P6_3/m (#176)

Basic Information

Formula
BeCr
Alex-ID
agm004450596
Elements
2
Sites
12
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
128.18
ų
Cell a
6.4022
Å
Cell b
6.4022
Å
Cell c
3.6109
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCr
Be
6.00 · 50.0%
Cr
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5419
eV/atom
Formation energy
0.3637
eV/atom
Corrected total energy
-75.7335
eV
Raw total energy
-75.7335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.6436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2164_spg176

Decomposition

Be2Cr Cr

Computed at

2022-05-29 13:30:35.056890

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: agm004450596).

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 agm004450596
data_agm004450596
_cell_length_a     6.40222
_cell_length_b     6.40222
_cell_length_c     3.61088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       128.17547
_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 0.82049 0.03964 0.25000 1.00000
  Be2 Be 0.78085 0.82049 0.75000 1.00000
  Be3 Be 0.96036 0.78085 0.25000 1.00000
  Be4 Be 0.17951 0.96036 0.75000 1.00000
  Be5 Be 0.21915 0.17951 0.25000 1.00000
  Be6 Be 0.03964 0.21915 0.75000 1.00000
  Cr1 Cr 0.08822 0.47088 0.25000 1.00000
  Cr2 Cr 0.61734 0.08822 0.75000 1.00000
  Cr3 Cr 0.52912 0.61734 0.25000 1.00000
  Cr4 Cr 0.91178 0.52912 0.75000 1.00000
  Cr5 Cr 0.38266 0.91178 0.25000 1.00000
  Cr6 Cr 0.47088 0.38266 0.75000 1.00000
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