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Sr2LaBe

Alexandria ALEX

Alex-ID: agm002802139 · Space group: I-42d (#122)

Basic Information

Formula
Sr2LaBe
Alex-ID
agm002802139
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
309.12
ų
Cell a
9.9317
Å
Cell b
9.9317
Å
Cell c
7.6903
Å
α angle
49.78
°
β angle
49.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LaBe
Sr
4.00 · 50.0%
Be
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5664
eV/atom
Formation energy
0.5267
eV/atom
Corrected total energy
-19.8520
eV
Raw total energy
-19.8520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.4776
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

LaBe13 Sr La

Computed at

2016-12-18 12:19:31

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: agm002802139).

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 agm002802139
data_agm002802139
_cell_length_a     9.93171
_cell_length_b     9.93171
_cell_length_c     7.69030
_cell_angle_alpha  49.77961
_cell_angle_beta   49.77961
_cell_angle_gamma  90.00000
_cell_volume       309.12400
_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 0.52480 0.12500 0.25000 1.00000
  Sr2 Sr 0.22520 0.62500 0.25000 1.00000
  Sr3 Sr 0.37500 0.47520 0.75000 1.00000
  Sr4 Sr 0.87500 0.77480 0.75000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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