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Be2Fe2SiNi5

Alexandria ALEX

Alex-ID: agm005133151 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be2Fe2SiNi5
Alex-ID
agm005133151
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
211.71
ų
Cell a
3.1812
Å
Cell b
8.1579
Å
Cell c
8.1579
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Fe2SiNi5
Be
4.00 · 20.0%
Fe
4.00 · 20.0%
Si
2.00 · 10.0%
Ni
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
-0.1956
eV/atom
Corrected total energy
-121.3515
eV
Raw total energy
-121.3515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.8659
Total magnetisation
12.8060
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

BeNi SiNi3 Fe

Computed at

2022-07-14 15:50:12.264936

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: agm005133151).

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 agm005133151
data_agm005133151
_cell_length_a     3.18117
_cell_length_b     8.15793
_cell_length_c     8.15793
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.71245
_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
  Be1 Be 0.00000 0.12100 0.62100 1.00000
  Be2 Be 0.00000 0.87900 0.37900 1.00000
  Be3 Be 0.00000 0.62100 0.87900 1.00000
  Be4 Be 0.00000 0.37900 0.12100 1.00000
  Fe1 Fe 0.00000 0.67511 0.17511 1.00000
  Fe2 Fe 0.00000 0.32489 0.82489 1.00000
  Fe3 Fe 0.00000 0.17511 0.32489 1.00000
  Fe4 Fe 0.00000 0.82489 0.67511 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.20495 0.06764 1.00000
  Ni2 Ni 0.50000 0.79505 0.93236 1.00000
  Ni3 Ni 0.50000 0.06764 0.79505 1.00000
  Ni4 Ni 0.50000 0.70495 0.43236 1.00000
  Ni5 Ni 0.50000 0.93236 0.20495 1.00000
  Ni6 Ni 0.50000 0.29505 0.56764 1.00000
  Ni7 Ni 0.50000 0.56764 0.70495 1.00000
  Ni8 Ni 0.50000 0.43236 0.29505 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
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