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BeNbTc

Alexandria ALEX

Alex-ID: agm005674904 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
BeNbTc
Alex-ID
agm005674904
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
245.54
ų
Cell a
3.2191
Å
Cell b
6.6511
Å
Cell c
11.4685
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeNbTc
Be
6.00 · 33.3%
Nb
6.00 · 33.3%
Tc
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.2935
eV/atom
Corrected total energy
-150.2543
eV
Raw total energy
-150.2543
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
10.0794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Be4NbTc NbTc

Computed at

2023-06-16 22:10:36.879011

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: agm005674904).

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 agm005674904
data_agm005674904
_cell_length_a     3.21908
_cell_length_b     6.65107
_cell_length_c     11.46852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.54444
_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 0.50000 0.05276 0.08742 1.00000
  Be2 Be 0.50000 0.94724 0.91258 1.00000
  Be3 Be 0.50000 0.05276 0.41258 1.00000
  Be4 Be 0.50000 0.94724 0.58742 1.00000
  Be5 Be 0.00000 0.54752 0.25000 1.00000
  Be6 Be 0.00000 0.45248 0.75000 1.00000
  Nb1 Nb 0.00000 0.25525 0.94818 1.00000
  Nb2 Nb 0.00000 0.74475 0.05182 1.00000
  Nb3 Nb 0.00000 0.25525 0.55182 1.00000
  Nb4 Nb 0.00000 0.74475 0.44818 1.00000
  Nb5 Nb 0.00000 0.15639 0.25000 1.00000
  Nb6 Nb 0.00000 0.84361 0.75000 1.00000
  Tc1 Tc 0.50000 0.41671 0.12083 1.00000
  Tc2 Tc 0.50000 0.58329 0.87917 1.00000
  Tc3 Tc 0.50000 0.41671 0.37917 1.00000
  Tc4 Tc 0.50000 0.58329 0.62083 1.00000
  Tc5 Tc 0.50000 0.80491 0.25000 1.00000
  Tc6 Tc 0.50000 0.19509 0.75000 1.00000
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