Navigation

HEAS Data Platform · Materials Science Database

Sr2ScBe

Alexandria ALEX

Alex-ID: agm002802103 · Space group: I-42d (#122)

Basic Information

Formula
Sr2ScBe
Alex-ID
agm002802103
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
313.66
ų
Cell a
11.1403
Å
Cell b
11.1403
Å
Cell c
8.2729
Å
α angle
47.68
°
β angle
47.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ScBe
Sc
2.00 · 25.0%
Sr
4.00 · 50.0%
Be
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6702
eV/atom
Formation energy
0.6078
eV/atom
Corrected total energy
-22.0113
eV
Raw total energy
-22.0113
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6226
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

ScBe5 Sr Sc

Computed at

2016-12-18 13:23:54

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: agm002802103).

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 agm002802103
data_agm002802103
_cell_length_a     11.14029
_cell_length_b     11.14029
_cell_length_c     8.27289
_cell_angle_alpha  47.67764
_cell_angle_beta   47.67764
_cell_angle_gamma  90.00000
_cell_volume       313.66394
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Sr1 Sr 0.47439 0.12500 0.25000 1.00000
  Sr2 Sr 0.27561 0.62500 0.25000 1.00000
  Sr3 Sr 0.37500 0.52561 0.75000 1.00000
  Sr4 Sr 0.87500 0.72439 0.75000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
Get direct link