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Be(NbCu)2

Alexandria ALEX

Alex-ID: agm002912484 · Space group: I4/mmm (#139)

Basic Information

Formula
Be(NbCu)2
Alex-ID
agm002912484
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
75.06
ų
Cell a
3.1072
Å
Cell b
3.1072
Å
Cell c
8.0789
Å
α angle
78.91
°
β angle
78.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(NbCu)2
Be
1.00 · 20.0%
Nb
2.00 · 40.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5687
eV/atom
Formation energy
0.4903
eV/atom
Corrected total energy
-29.7339
eV
Raw total energy
-29.7339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
4.1304
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Be2Nb3 Cu Nb

Computed at

2023-03-24 10:29:57.975778

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: agm002912484).

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 agm002912484
data_agm002912484
_cell_length_a     3.10718
_cell_length_b     3.10718
_cell_length_c     8.07891
_cell_angle_alpha  78.91286
_cell_angle_beta   78.91286
_cell_angle_gamma  90.00000
_cell_volume       75.05849
_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 0.00000 0.00000 1.00000
  Nb1 Nb 0.40057 0.40057 0.19886 1.00000
  Nb2 Nb 0.59943 0.59943 0.80114 1.00000
  Cu1 Cu 0.75000 0.25000 0.50000 1.00000
  Cu2 Cu 0.25000 0.75000 0.50000 1.00000
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