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Sm(BeB)4

Alexandria ALEX

Alex-ID: agm003595698 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Sm(BeB)4
Alex-ID
agm003595698
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
167.02
ų
Cell a
4.9106
Å
Cell b
4.9106
Å
Cell c
6.9263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(BeB)4
Sm
2.00 · 11.1%
Be
8.00 · 44.4%
B
8.00 · 44.4%

Energy & Stability

Energy above hull
0.2287
eV/atom
Formation energy
-0.1048
eV/atom
Corrected total energy
-94.5635
eV
Raw total energy
-94.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0186
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_204_spg137

Decomposition

Sm4Be51B Sm2BeB10 BeB2

Computed at

2022-04-04 15:01:34.058068

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: agm003595698).

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 agm003595698
data_agm003595698
_cell_length_a     4.91058
_cell_length_b     4.91058
_cell_length_c     6.92633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       167.02040
_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 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Be1 Be 0.27270 0.50000 0.86997 1.00000
  Be2 Be 0.72730 0.50000 0.86997 1.00000
  Be3 Be 0.50000 0.72730 0.13003 1.00000
  Be4 Be 0.50000 0.27270 0.13003 1.00000
  Be5 Be 0.00000 0.77270 0.36997 1.00000
  Be6 Be 0.00000 0.22730 0.36997 1.00000
  Be7 Be 0.22730 0.00000 0.63003 1.00000
  Be8 Be 0.77270 0.00000 0.63003 1.00000
  B1 B 0.50000 0.83399 0.83100 1.00000
  B2 B 0.50000 0.16601 0.83100 1.00000
  B3 B 0.83399 0.50000 0.16900 1.00000
  B4 B 0.16601 0.50000 0.16900 1.00000
  B5 B 0.33399 0.00000 0.33100 1.00000
  B6 B 0.66601 0.00000 0.33100 1.00000
  B7 B 0.00000 0.33399 0.66900 1.00000
  B8 B 0.00000 0.66601 0.66900 1.00000
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