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Sm2Be15Ni2

Alexandria ALEX

Alex-ID: agm005548873 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sm2Be15Ni2
Alex-ID
agm005548873
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.80
ų
Cell a
5.9482
Å
Cell b
5.9482
Å
Cell c
5.9482
Å
α angle
82.75
°
β angle
82.75
°
γ angle
82.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Be15Ni2
Sm
2.00 · 10.5%
Be
15.00 · 78.9%
Ni
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0714
eV/atom
Formation energy
-0.1645
eV/atom
Corrected total energy
-80.0330
eV
Raw total energy
-80.0330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
8.5106
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C15_1_spg166

Decomposition

SmBe13 Sm3Ni BeNi

Computed at

2023-05-30 18:49:47.079075

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: agm005548873).

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 agm005548873
data_agm005548873
_cell_length_a     5.94815
_cell_length_b     5.94815
_cell_length_c     5.94815
_cell_angle_alpha  82.75379
_cell_angle_beta   82.75380
_cell_angle_gamma  82.75379
_cell_volume       205.79741
_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 0.34336 0.34336 0.34336 1.00000
  Sm2 Sm 0.65664 0.65664 0.65664 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.50000 1.00000
  Be3 Be 0.00000 0.50000 0.00000 1.00000
  Be4 Be 1.00000 0.73022 0.26978 1.00000
  Be5 Be 0.73022 0.26978 1.00000 1.00000
  Be6 Be 0.26978 0.00000 0.73022 1.00000
  Be7 Be 0.26978 0.73022 0.00000 1.00000
  Be8 Be 0.73022 1.00000 0.26978 1.00000
  Be9 Be 0.00000 0.26978 0.73022 1.00000
  Be10 Be 0.15029 0.66908 0.66908 1.00000
  Be11 Be 0.66908 0.66908 0.15029 1.00000
  Be12 Be 0.66908 0.15029 0.66908 1.00000
  Be13 Be 0.84971 0.33092 0.33092 1.00000
  Be14 Be 0.33092 0.33092 0.84971 1.00000
  Be15 Be 0.33092 0.84971 0.33092 1.00000
  Ni1 Ni 0.10297 0.10297 0.10297 1.00000
  Ni2 Ni 0.89703 0.89703 0.89703 1.00000
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