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SrCaTa2

Alexandria ALEX

Alex-ID: agm002812612 · Space group: I-42d (#122)

Basic Information

Formula
SrCaTa2
Alex-ID
agm002812612
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
218.14
ų
Cell a
8.7054
Å
Cell b
8.7054
Å
Cell c
6.7954
Å
α angle
50.17
°
β angle
50.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaTa2
Sr
2.00 · 25.0%
Ca
2.00 · 25.0%
Ta
4.00 · 50.0%

Energy & Stability

Energy above hull
1.5521
eV/atom
Formation energy
1.5521
eV/atom
Corrected total energy
-42.3770
eV
Raw total energy
-42.3770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
4.3654
Total magnetisation
4.2427
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Sr Ca Ta

Computed at

2016-12-17 20:43:12

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: agm002812612).

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 agm002812612
data_agm002812612
_cell_length_a     8.70544
_cell_length_b     8.70544
_cell_length_c     6.79539
_cell_angle_alpha  50.16791
_cell_angle_beta   50.16791
_cell_angle_gamma  90.00000
_cell_volume       218.13627
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.61845 0.12500 0.25000 1.00000
  Ta2 Ta 0.13155 0.62500 0.25000 1.00000
  Ta3 Ta 0.37500 0.38155 0.75000 1.00000
  Ta4 Ta 0.87500 0.86845 0.75000 1.00000
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