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Sr2Be2Cr

Alexandria ALEX

Alex-ID: agm005406929 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Be2Cr
Alex-ID
agm005406929
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.08
ų
Cell a
5.5721
Å
Cell b
5.5721
Å
Cell c
5.5721
Å
α angle
115.67
°
β angle
115.67
°
γ angle
97.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Be2Cr
Sr
2.00 · 40.0%
Be
2.00 · 40.0%
Cr
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8204
eV/atom
Formation energy
0.6779
eV/atom
Corrected total energy
-17.0655
eV
Raw total energy
-17.0655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3900
Total magnetisation
4.3149
μB

Additional Information

Prototype ID

AB2C2_205_spg139

Decomposition

Be2Cr Sr

Computed at

2023-03-17 10:21:58.327599

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: agm005406929).

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 agm005406929
data_agm005406929
_cell_length_a     5.57212
_cell_length_b     5.57212
_cell_length_c     5.57212
_cell_angle_alpha  115.67423
_cell_angle_beta   115.67423
_cell_angle_gamma  97.67146
_cell_volume       129.07764
_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
  Sr1 Sr 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Be1 Be 0.64086 0.64086 0.00000 1.00000
  Be2 Be 0.35914 0.35914 0.00000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
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