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Sr2TaCo

Alexandria ALEX

Alex-ID: agm002819005 · Space group: I-42d (#122)

Basic Information

Formula
Sr2TaCo
Alex-ID
agm002819005
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
292.24
ų
Cell a
11.3507
Å
Cell b
11.3507
Å
Cell c
8.3405
Å
α angle
47.12
°
β angle
47.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TaCo
Sr
4.00 · 50.0%
Co
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9565
eV/atom
Formation energy
0.8320
eV/atom
Corrected total energy
-38.0547
eV
Raw total energy
-38.0547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.6835
Total magnetisation
1.4306
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Ta7Co6 Sr TaCo3

Computed at

2017-03-18 23:16:23

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: agm002819005).

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 agm002819005
data_agm002819005
_cell_length_a     11.35068
_cell_length_b     11.35068
_cell_length_c     8.34050
_cell_angle_alpha  47.12076
_cell_angle_beta   47.12076
_cell_angle_gamma  90.00000
_cell_volume       292.23790
_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
  Sr1 Sr 0.45396 0.12500 0.25000 1.00000
  Sr2 Sr 0.29604 0.62500 0.25000 1.00000
  Sr3 Sr 0.37500 0.54604 0.75000 1.00000
  Sr4 Sr 0.87500 0.70396 0.75000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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