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Ta2BeFe2Co5

Alexandria ALEX

Alex-ID: agm005143377 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ta2BeFe2Co5
Alex-ID
agm005143377
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
243.41
ų
Cell a
3.6134
Å
Cell b
8.2075
Å
Cell c
8.2075
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2BeFe2Co5
Ta
4.00 · 20.0%
Be
2.00 · 10.0%
Fe
4.00 · 20.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2530
eV/atom
Formation energy
0.0325
eV/atom
Corrected total energy
-159.3013
eV
Raw total energy
-159.3013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.5120
Total magnetisation
9.6490
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Fe2Co TaCo3 TaFe2 BeCo

Computed at

2022-07-14 16:17:14.535075

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: agm005143377).

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 agm005143377
data_agm005143377
_cell_length_a     3.61336
_cell_length_b     8.20750
_cell_length_c     8.20750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       243.40680
_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 0.66730 0.16730 1.00000
  Ta2 Ta 0.00000 0.33270 0.83270 1.00000
  Ta3 Ta 0.00000 0.16730 0.33270 1.00000
  Ta4 Ta 0.00000 0.83270 0.66730 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.13224 0.63224 1.00000
  Fe2 Fe 0.00000 0.86776 0.36776 1.00000
  Fe3 Fe 0.00000 0.63224 0.86776 1.00000
  Fe4 Fe 0.00000 0.36776 0.13224 1.00000
  Co1 Co 0.50000 0.19624 0.06564 1.00000
  Co2 Co 0.50000 0.80376 0.93436 1.00000
  Co3 Co 0.50000 0.06564 0.80376 1.00000
  Co4 Co 0.50000 0.69624 0.43436 1.00000
  Co5 Co 0.50000 0.93436 0.19624 1.00000
  Co6 Co 0.50000 0.30376 0.56564 1.00000
  Co7 Co 0.50000 0.56564 0.69624 1.00000
  Co8 Co 0.50000 0.43436 0.30376 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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