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Sr2Be

Alexandria ALEX

Alex-ID: agm005448666 · Space group: Pnnm (#58)

Basic Information

Formula
Sr2Be
Alex-ID
agm005448666
Elements
2
Sites
6
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
247.19
ų
Cell a
4.4552
Å
Cell b
7.2969
Å
Cell c
7.6038
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Be
Sr
4.00 · 66.7%
Be
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4653
eV/atom
Formation energy
0.4459
eV/atom
Corrected total energy
-11.5350
eV
Raw total energy
-11.5350
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
7.7095
Total magnetisation
0.2320
μB

Additional Information

Prototype ID

AB2_15_spg58

Decomposition

SrBe13 Sr

Computed at

2023-03-19 05:53:55.361173

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: agm005448666).

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 agm005448666
data_agm005448666
_cell_length_a     4.45519
_cell_length_b     7.29695
_cell_length_c     7.60376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.19267
_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 0.00000 0.25745 0.67080 1.00000
  Sr2 Sr 0.00000 0.74255 0.32920 1.00000
  Sr3 Sr 0.50000 0.75745 0.82920 1.00000
  Sr4 Sr 0.50000 0.24255 0.17080 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.50000 1.00000
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