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CsSrTa

Alexandria ALEX

Alex-ID: agm003147705 · Space group: P-1 (#2)

Basic Information

Formula
CsSrTa
Alex-ID
agm003147705
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
312.05
ų
Cell a
14.5927
Å
Cell b
4.2632
Å
Cell c
5.0920
Å
α angle
90.00
°
β angle
80.09
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSrTa
Cs
2.00 · 33.3%
Sr
2.00 · 33.3%
Ta
2.00 · 33.3%

Energy & Stability

Energy above hull
0.7276
eV/atom
Formation energy
0.7276
eV/atom
Corrected total energy
-24.4314
eV
Raw total energy
-24.4314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
4.6114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_371_spg63

Decomposition

Cs Sr Ta

Computed at

2015-04-06 08:36:14

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: agm003147705).

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 agm003147705
data_agm003147705
_cell_length_a     14.59265
_cell_length_b     4.26325
_cell_length_c     5.09195
_cell_angle_alpha  90.00073
_cell_angle_beta   80.09161
_cell_angle_gamma  89.79807
_cell_volume       312.05382
_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
  Cs1 Cs 0.65315 0.75476 0.67089 1.00000
  Cs2 Cs 0.34685 0.24524 0.32911 1.00000
  Sr1 Sr 0.11352 0.74856 0.94410 1.00000
  Sr2 Sr 0.88648 0.25144 0.05590 1.00000
  Ta1 Ta 0.05134 0.24937 0.47477 1.00000
  Ta2 Ta 0.94866 0.75063 0.52523 1.00000
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