Navigation

HEAS Data Platform · Materials Science Database

Sm2BeCu6

Alexandria ALEX

Alex-ID: agm097946239 · Space group: P4/mmm (#123)

Basic Information

Formula
Sm2BeCu6
Alex-ID
agm097946239
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
149.23
ų
Cell a
4.3161
Å
Cell b
4.3161
Å
Cell c
8.0107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2BeCu6
Sm
2.00 · 22.2%
Be
1.00 · 11.1%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1842
eV/atom
Formation energy
0.0293
eV/atom
Corrected total energy
-37.8696
eV
Raw total energy
-37.8696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0788
eV
DOS at Fermi level
5.6427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

SmCu5 Be2Cu SmCu2

Computed at

2025-04-06 18:05:05

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: agm097946239).

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 agm097946239
data_agm097946239
_cell_length_a     4.31610
_cell_length_b     4.31610
_cell_length_c     8.01072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       149.22929
_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
  Sm1 Sm 0.00000 0.00000 0.75573 1.00000
  Sm2 Sm 0.00000 0.00000 0.24427 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.67337 1.00000
  Cu2 Cu 0.50000 0.50000 0.32663 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.00000 0.50000 0.50000 1.00000
  Cu5 Cu 0.50000 0.00000 0.00000 1.00000
  Cu6 Cu 0.50000 0.00000 0.50000 1.00000
Get direct link