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Be2NbTl

Alexandria ALEX

Alex-ID: agm002801660 · Space group: I-42d (#122)

Basic Information

Formula
Be2NbTl
Alex-ID
agm002801660
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
128.57
ų
Cell a
6.7371
Å
Cell b
6.7371
Å
Cell c
5.5424
Å
α angle
52.57
°
β angle
52.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2NbTl
Be
4.00 · 50.0%
Tl
2.00 · 25.0%
Nb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8700
eV/atom
Formation energy
0.7010
eV/atom
Corrected total energy
-34.1687
eV
Raw total energy
-34.1687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1586
eV
DOS at Fermi level
0.4278
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Be3Nb Be2Nb3 Tl

Computed at

2016-03-17 01:08:04

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: agm002801660).

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 agm002801660
data_agm002801660
_cell_length_a     6.73706
_cell_length_b     6.73706
_cell_length_c     5.54241
_cell_angle_alpha  52.57133
_cell_angle_beta   52.57133
_cell_angle_gamma  90.00000
_cell_volume       128.57195
_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 0.62940 0.12500 0.25000 1.00000
  Be2 Be 0.12060 0.62500 0.25000 1.00000
  Be3 Be 0.37500 0.37060 0.75000 1.00000
  Be4 Be 0.87500 0.87940 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.25000 0.75000 0.50000 1.00000
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