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Ta2Be2NbCo5

Alexandria ALEX

Alex-ID: agm005143358 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ta2Be2NbCo5
Alex-ID
agm005143358
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
239.33
ų
Cell a
3.2631
Å
Cell b
8.5642
Å
Cell c
8.5642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Be2NbCo5
Ta
4.00 · 20.0%
Be
4.00 · 20.0%
Nb
2.00 · 10.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.2822
eV/atom
Corrected total energy
-159.3368
eV
Raw total energy
-159.3368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.1479
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

TaBe3Co4 Ta3Be2Co5 BeNb2Co3

Computed at

2022-07-14 14:56:15.044141

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: agm005143358).

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 agm005143358
data_agm005143358
_cell_length_a     3.26315
_cell_length_b     8.56416
_cell_length_c     8.56416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.33489
_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
  Ta1 Ta 0.00000 0.67537 0.17537 1.00000
  Ta2 Ta 0.00000 0.32463 0.82463 1.00000
  Ta3 Ta 0.00000 0.17537 0.32463 1.00000
  Ta4 Ta 0.00000 0.82463 0.67537 1.00000
  Be1 Be 0.00000 0.11771 0.61771 1.00000
  Be2 Be 0.00000 0.88229 0.38229 1.00000
  Be3 Be 0.00000 0.61771 0.88229 1.00000
  Be4 Be 0.00000 0.38229 0.11771 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.21618 0.07006 1.00000
  Co2 Co 0.50000 0.78382 0.92994 1.00000
  Co3 Co 0.50000 0.07006 0.78382 1.00000
  Co4 Co 0.50000 0.71618 0.42994 1.00000
  Co5 Co 0.50000 0.92994 0.21618 1.00000
  Co6 Co 0.50000 0.28382 0.57006 1.00000
  Co7 Co 0.50000 0.57006 0.71618 1.00000
  Co8 Co 0.50000 0.42994 0.28382 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
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