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CsSrTa

Alexandria ALEX

Alex-ID: agm003147707 · Space group: P-1 (#2)

Basic Information

Formula
CsSrTa
Alex-ID
agm003147707
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.12
ų
Cell a
17.8068
Å
Cell b
4.8646
Å
Cell c
3.7530
Å
α angle
112.70
°
β angle
87.88
°
γ angle
87.54
°

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
0.6522
eV/atom
Formation energy
0.6522
eV/atom
Corrected total energy
-24.8837
eV
Raw total energy
-24.8837
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
7.8554
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_1281_spg1

Decomposition

Cs Sr Ta

Computed at

2015-04-06 09:06:55

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: agm003147707).

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 agm003147707
data_agm003147707
_cell_length_a     17.80679
_cell_length_b     4.86462
_cell_length_c     3.75296
_cell_angle_alpha  112.70359
_cell_angle_beta   87.88314
_cell_angle_gamma  87.54206
_cell_volume       299.12227
_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 0.51417 0.61709 0.59056 1.00000
  Cs2 Cs 0.25665 0.19938 0.80509 1.00000
  Sr1 Sr 0.02680 0.72991 0.58367 1.00000
  Sr2 Sr 0.74304 0.08742 0.81223 1.00000
  Ta1 Ta 0.89921 0.18861 0.33426 1.00000
  Ta2 Ta 0.87058 0.62881 0.06173 1.00000
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