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Be2Nb2CrFe5

Alexandria ALEX

Alex-ID: agm005143748 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Be2Nb2CrFe5
Alex-ID
agm005143748
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
226.10
ų
Cell a
2.9497
Å
Cell b
8.7551
Å
Cell c
8.7551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Nb2CrFe5
Be
4.00 · 20.0%
Nb
4.00 · 20.0%
Cr
2.00 · 10.0%
Fe
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.1208
eV/atom
Corrected total energy
-161.4744
eV
Raw total energy
-161.4744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.7052
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

BeNb2Fe3 BeCrFe2

Computed at

2022-07-14 15:06:08.439001

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: agm005143748).

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 agm005143748
data_agm005143748
_cell_length_a     2.94966
_cell_length_b     8.75507
_cell_length_c     8.75507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.09515
_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 0.12215 0.62215 1.00000
  Be2 Be 0.00000 0.87785 0.37785 1.00000
  Be3 Be 0.00000 0.62215 0.87785 1.00000
  Be4 Be 0.00000 0.37785 0.12215 1.00000
  Nb1 Nb 0.00000 0.67436 0.17436 1.00000
  Nb2 Nb 0.00000 0.32564 0.82564 1.00000
  Nb3 Nb 0.00000 0.17436 0.32564 1.00000
  Nb4 Nb 0.00000 0.82564 0.67436 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.20654 0.06647 1.00000
  Fe2 Fe 0.50000 0.79346 0.93353 1.00000
  Fe3 Fe 0.50000 0.06647 0.79346 1.00000
  Fe4 Fe 0.50000 0.70654 0.43353 1.00000
  Fe5 Fe 0.50000 0.93353 0.20654 1.00000
  Fe6 Fe 0.50000 0.29346 0.56647 1.00000
  Fe7 Fe 0.50000 0.56647 0.70654 1.00000
  Fe8 Fe 0.50000 0.43353 0.29346 1.00000
  Fe9 Fe 0.50000 0.50000 0.00000 1.00000
  Fe10 Fe 0.50000 0.00000 0.50000 1.00000
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