Navigation

HEAS Data Platform · Materials Science Database

SrAcReO6

Alexandria ALEX

Alex-ID: agm005082829 · Space group: P312 (#149)

Basic Information

Formula
SrAcReO6
Alex-ID
agm005082829
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
148.19
ų
Cell a
5.7917
Å
Cell b
5.7914
Å
Cell c
5.1017
Å
α angle
90.00
°
β angle
89.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAcReO6
Sr
1.00 · 11.1%
Ac
1.00 · 11.1%
Re
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
-2.8923
eV/atom
Corrected total energy
-74.0257
eV
Raw total energy
-69.8120
eV

Electronic Structure

Indirect band gap
1.8563
eV
Direct band gap
1.8563
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Sr(ReO4)2 Sr5(ReO6)2 Ac2O3

Computed at

2022-12-22 16:09:16.653360

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: agm005082829).

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 agm005082829
data_agm005082829
_cell_length_a     5.79172
_cell_length_b     5.79139
_cell_length_c     5.10171
_cell_angle_alpha  89.99855
_cell_angle_beta   89.99453
_cell_angle_gamma  59.99744
_cell_volume       148.19244
_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 0.66666 0.66665 0.50001 1.00000
  Ac1 Ac 0.99998 0.99999 0.99997 1.00000
  Re1 Re 0.33330 0.33335 0.49998 1.00000
  O1 O 0.06955 0.32038 0.28587 1.00000
  O2 O 0.32030 0.06953 0.71406 1.00000
  O3 O 0.61005 0.32036 0.71409 1.00000
  O4 O 0.06945 0.61012 0.71410 1.00000
  O5 O 0.32035 0.61015 0.28593 1.00000
  O6 O 0.61012 0.06952 0.28590 1.00000
Get direct link