Navigation

HEAS Data Platform · Materials Science Database

SrBe2

Alexandria ALEX

Alex-ID: agm005448667 · Space group: I4_1/amd (#141)

Basic Information

Formula
SrBe2
Alex-ID
agm005448667
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
125.41
ų
Cell a
7.5004
Å
Cell b
7.5004
Å
Cell c
7.5004
Å
α angle
146.89
°
β angle
146.89
°
γ angle
47.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBe2
Sr
2.00 · 33.3%
Be
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5179
eV/atom
Formation energy
0.4791
eV/atom
Corrected total energy
-15.4092
eV
Raw total energy
-15.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3814
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2_2490_spg141

Decomposition

SrBe13 Sr

Computed at

2023-03-18 07:06:48.991293

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: agm005448667).

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 agm005448667
data_agm005448667
_cell_length_a     7.50044
_cell_length_b     7.50044
_cell_length_c     7.50044
_cell_angle_alpha  146.89018
_cell_angle_beta   146.89018
_cell_angle_gamma  47.52642
_cell_volume       125.41053
_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 0.25000 0.75000 0.50000 1.00000
  Sr2 Sr 0.50000 0.50000 0.00000 1.00000
  Be1 Be 0.83587 0.33587 0.50000 1.00000
  Be2 Be 0.91413 0.91413 0.00000 1.00000
  Be3 Be 0.66413 0.16413 0.50000 1.00000
  Be4 Be 0.08587 0.08587 0.00000 1.00000
Get direct link