Navigation

HEAS Data Platform · Materials Science Database

SrBeW

Alexandria ALEX

Alex-ID: agm004033780 · Space group: I4mm (#107)

Basic Information

Formula
SrBeW
Alex-ID
agm004033780
Elements
3
Sites
3
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
55.99
ų
Cell a
6.8473
Å
Cell b
6.8468
Å
Cell c
2.9290
Å
α angle
77.66
°
β angle
77.64
°
γ angle
24.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBeW
Sr
1.00 · 33.3%
W
1.00 · 33.3%
Be
1.00 · 33.3%

Energy & Stability

Energy above hull
1.0530
eV/atom
Formation energy
0.8936
eV/atom
Corrected total energy
-15.6881
eV
Raw total energy
-15.6881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
2.1707
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_4_spg107

Decomposition

Be2W3 Be2W Sr

Computed at

2022-10-15 20:04:53

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: agm004033780).

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 agm004033780
data_agm004033780
_cell_length_a     6.84734
_cell_length_b     6.84684
_cell_length_c     2.92905
_cell_angle_alpha  77.65917
_cell_angle_beta   77.64000
_cell_angle_gamma  24.70085
_cell_volume       55.99149
_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 0.34102 0.34102 0.65898 1.00000
  W1 W 0.63417 0.63417 0.36583 1.00000
  Be1 Be 0.02482 0.02482 0.97518 1.00000
Get direct link