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TaTi2Be2Co5

Alexandria ALEX

Alex-ID: agm005131014 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
TaTi2Be2Co5
Alex-ID
agm005131014
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
232.92
ų
Cell a
3.1816
Å
Cell b
8.5561
Å
Cell c
8.5561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTi2Be2Co5
Ta
2.00 · 10.0%
Ti
4.00 · 20.0%
Be
4.00 · 20.0%
Co
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.3718
eV/atom
Corrected total energy
-148.8644
eV
Raw total energy
-148.8644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
9.2465
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ta2TiBe2Co5 Ti9Co11 Ta7Co6 TiBeCo2

Computed at

2022-07-14 15:46:04.779494

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: agm005131014).

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 agm005131014
data_agm005131014
_cell_length_a     3.18165
_cell_length_b     8.55610
_cell_length_c     8.55610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.91835
_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 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.67374 0.17374 1.00000
  Ti2 Ti 0.00000 0.32626 0.82626 1.00000
  Ti3 Ti 0.00000 0.17374 0.32626 1.00000
  Ti4 Ti 0.00000 0.82626 0.67374 1.00000
  Be1 Be 0.00000 0.11958 0.61958 1.00000
  Be2 Be 0.00000 0.88042 0.38042 1.00000
  Be3 Be 0.00000 0.61958 0.88042 1.00000
  Be4 Be 0.00000 0.38042 0.11958 1.00000
  Co1 Co 0.50000 0.21558 0.07112 1.00000
  Co2 Co 0.50000 0.78442 0.92888 1.00000
  Co3 Co 0.50000 0.07112 0.78442 1.00000
  Co4 Co 0.50000 0.71558 0.42888 1.00000
  Co5 Co 0.50000 0.92888 0.21558 1.00000
  Co6 Co 0.50000 0.28442 0.57112 1.00000
  Co7 Co 0.50000 0.57112 0.71558 1.00000
  Co8 Co 0.50000 0.42888 0.28442 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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