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Be2Cr3

Alexandria ALEX

Alex-ID: agm005508388 · Space group: Fdd2 (#43)

Basic Information

Formula
Be2Cr3
Alex-ID
agm005508388
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
103.17
ų
Cell a
7.1619
Å
Cell b
6.2606
Å
Cell c
4.6163
Å
α angle
80.83
°
β angle
59.65
°
γ angle
39.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Cr3
Be
4.00 · 40.0%
Cr
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3221
eV/atom
Formation energy
0.1795
eV/atom
Corrected total energy
-70.8502
eV
Raw total energy
-70.8501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
8.1930
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3_588_spg43

Decomposition

Be2Cr Cr

Computed at

2023-03-19 16:50:52.756712

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: agm005508388).

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 agm005508388
data_agm005508388
_cell_length_a     7.16186
_cell_length_b     6.26058
_cell_length_c     4.61625
_cell_angle_alpha  80.82903
_cell_angle_beta   59.65293
_cell_angle_gamma  39.51804
_cell_volume       103.17445
_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 0.18759 0.90824 0.35635 1.00000
  Be2 Be 0.54781 0.35635 0.90824 1.00000
  Be3 Be 0.34176 0.06241 0.70219 1.00000
  Be4 Be 0.89365 0.70219 0.06241 1.00000
  Cr1 Cr 0.73290 0.47543 0.33366 1.00000
  Cr2 Cr 0.45801 0.33366 0.47543 1.00000
  Cr3 Cr 0.77457 0.51710 0.79199 1.00000
  Cr4 Cr 0.91634 0.79199 0.51710 1.00000
  Cr5 Cr 0.07368 0.92632 0.92632 1.00000
  Cr6 Cr 0.32368 0.17632 0.17632 1.00000
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