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Sr

Alexandria ALEX

Alex-ID: agm012185349 · Space group: R-3m (#166)

Basic Information

Formula
Sr
Alex-ID
agm012185349
Elements
1
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
380.30
ų
Cell a
24.4309
Å
Cell b
24.4309
Å
Cell c
24.4309
Å
α angle
9.98
°
β angle
9.98
°
γ angle
9.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr
Sr
7.00 · 100.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
0.0000
eV/atom
Corrected total energy
-11.8266
eV
Raw total energy
-11.8265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1110
eV
DOS at Fermi level
4.8799
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_1034_spg166

Decomposition

Sr

Computed at

2024-11-27 17:00:19.232792

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: agm012185349).

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 agm012185349
data_agm012185349
_cell_length_a     24.43092
_cell_length_b     24.43092
_cell_length_c     24.43092
_cell_angle_alpha  9.98068
_cell_angle_beta   9.98068
_cell_angle_gamma  9.98068
_cell_volume       380.29849
_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 0.80946 0.80946 0.80946 1.00000
  Sr2 Sr 0.19054 0.19054 0.19054 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Sr4 Sr 0.61900 0.61900 0.61900 1.00000
  Sr5 Sr 0.90478 0.90478 0.90478 1.00000
  Sr6 Sr 0.38100 0.38100 0.38100 1.00000
  Sr7 Sr 0.09522 0.09522 0.09522 1.00000
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