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Be2Fe5Tc2Ni

Alexandria ALEX

Alex-ID: agm005140477 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be2Fe5Tc2Ni
Alex-ID
agm005140477
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
223.24
ų
Cell a
3.4819
Å
Cell b
8.0071
Å
Cell c
8.0071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Fe5Tc2Ni
Be
4.00 · 20.0%
Fe
10.00 · 50.0%
Tc
4.00 · 20.0%
Ni
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2496
eV/atom
Formation energy
0.0742
eV/atom
Corrected total energy
-151.0788
eV
Raw total energy
-151.0788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.1695
Total magnetisation
20.7269
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

BeNi BeTc2 Fe

Computed at

2022-07-14 15:56:57.239920

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: agm005140477).

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 agm005140477
data_agm005140477
_cell_length_a     3.48193
_cell_length_b     8.00705
_cell_length_c     8.00705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.23644
_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 0.11295 0.61295 1.00000
  Be2 Be 0.00000 0.88705 0.38705 1.00000
  Be3 Be 0.00000 0.61295 0.88705 1.00000
  Be4 Be 0.00000 0.38705 0.11295 1.00000
  Fe1 Fe 0.50000 0.21068 0.06462 1.00000
  Fe2 Fe 0.50000 0.78932 0.93538 1.00000
  Fe3 Fe 0.50000 0.06462 0.78932 1.00000
  Fe4 Fe 0.50000 0.71068 0.43538 1.00000
  Fe5 Fe 0.50000 0.93538 0.21068 1.00000
  Fe6 Fe 0.50000 0.28932 0.56462 1.00000
  Fe7 Fe 0.50000 0.56462 0.71068 1.00000
  Fe8 Fe 0.50000 0.43538 0.28932 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.68136 0.18136 1.00000
  Tc2 Tc 0.00000 0.31864 0.81864 1.00000
  Tc3 Tc 0.00000 0.18136 0.31864 1.00000
  Tc4 Tc 0.00000 0.81864 0.68136 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
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