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La2Sc2Be

Alexandria ALEX

Alex-ID: agm002963036 · Space group: P4/mbm (#127)

Basic Information

Formula
La2Sc2Be
Alex-ID
agm002963036
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
268.92
ų
Cell a
7.1731
Å
Cell b
7.1731
Å
Cell c
5.2264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Sc2Be
Sc
4.00 · 40.0%
Be
2.00 · 20.0%
La
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2813
eV/atom
Formation energy
0.2313
eV/atom
Corrected total energy
-50.1753
eV
Raw total energy
-50.1753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0498
eV
DOS at Fermi level
7.3568
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

ScBe5 La Sc

Computed at

2017-06-29 17:00:42

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: agm002963036).

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 agm002963036
data_agm002963036
_cell_length_a     7.17312
_cell_length_b     7.17312
_cell_length_c     5.22637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.91562
_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 0.34701 0.84701 0.00000 1.00000
  Sc2 Sc 0.84701 0.65299 0.00000 1.00000
  Sc3 Sc 0.65299 0.15299 0.00000 1.00000
  Sc4 Sc 0.15299 0.34701 0.00000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  La1 La 0.16534 0.66534 0.50000 1.00000
  La2 La 0.66534 0.83466 0.50000 1.00000
  La3 La 0.83466 0.33466 0.50000 1.00000
  La4 La 0.33466 0.16534 0.50000 1.00000
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