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Be2NbFe2

Alexandria ALEX

Alex-ID: agm005971663 · Space group: I4/mmm (#139)

Basic Information

Formula
Be2NbFe2
Alex-ID
agm005971663
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
115.77
ų
Cell a
3.2898
Å
Cell b
3.2898
Å
Cell c
10.9472
Å
α angle
98.64
°
β angle
98.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2NbFe2
Be
4.00 · 40.0%
Nb
2.00 · 20.0%
Fe
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2895
eV/atom
Formation energy
0.0443
eV/atom
Corrected total energy
-68.4525
eV
Raw total energy
-68.4525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
6.5191
Total magnetisation
2.4326
μB

Additional Information

Prototype ID

AB2C2_1386_spg139

Decomposition

Be3Nb BeNb2Fe3 Be2Fe

Computed at

2023-08-03 10:27:04.390215

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: agm005971663).

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 agm005971663
data_agm005971663
_cell_length_a     3.28982
_cell_length_b     3.28982
_cell_length_c     10.94717
_cell_angle_alpha  98.64193
_cell_angle_beta   98.64193
_cell_angle_gamma  90.00000
_cell_volume       115.77439
_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 0.75000 0.25000 0.50000 1.00000
  Be2 Be 0.92908 0.92908 0.85816 1.00000
  Be3 Be 0.07092 0.07092 0.14184 1.00000
  Be4 Be 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.61930 0.61930 0.23860 1.00000
  Nb2 Nb 0.38070 0.38070 0.76140 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.17305 0.17304 0.34609 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.82695 0.82696 0.65391 1.00000
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