Sr2Cu(HO)6

Alexandria ALEX

Alex-ID: agm005249933 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Sr2Cu(HO)6

Alex-ID

agm005249933

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

294.44

Å³

Cell a

6.2659

Cell b

5.8164

Cell c

9.7682

α angle

55.80

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2Cu(HO)6

4.00 · 13.3%

2.00 · 6.7%

12.00 · 40.0%

Energy & Stability

Energy above hull

0.0097

eV/atom

Formation energy

-1.8398

eV/atom

Corrected total energy

-168.6477

Raw total energy

-160.2202

Electronic Structure

Indirect band gap

0.8389

Direct band gap

0.8389

DOS at Fermi level

-0.1486

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

AB2C6D6_82_spg14

Decomposition

Sr(HO)2 CuO H2O

Computed at

2023-05-14 02:23:24.362137

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: agm005249933).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005249933
data_agm005249933
_cell_length_a     6.26591
_cell_length_b     5.81639
_cell_length_c     9.76825
_cell_angle_alpha  55.79951
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       294.44182
_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 0.57362 0.21338 0.74662 1.00000
  Sr2 Sr 0.92638 0.21338 0.24662 1.00000
  Sr3 Sr 0.42638 0.78662 0.25338 1.00000
  Sr4 Sr 0.07362 0.78662 0.75338 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  H1 H 0.57488 0.77040 0.69968 1.00000
  H2 H 0.92512 0.77040 0.19968 1.00000
  H3 H 0.42512 0.22960 0.30032 1.00000
  H4 H 0.07488 0.22960 0.80032 1.00000
  H5 H 0.27181 0.21205 0.48474 1.00000
  H6 H 0.22819 0.21205 0.98474 1.00000
  H7 H 0.72819 0.78795 0.51526 1.00000
  H8 H 0.77181 0.78795 0.01526 1.00000
  H9 H 0.83524 0.17401 0.97516 1.00000
  H10 H 0.66476 0.17401 0.47516 1.00000
  H11 H 0.16476 0.82599 0.02484 1.00000
  H12 H 0.33524 0.82599 0.52484 1.00000
  O1 O 0.46377 0.62560 0.76464 1.00000
  O2 O 0.03623 0.62560 0.26464 1.00000
  O3 O 0.53623 0.37440 0.23536 1.00000
  O4 O 0.96377 0.37440 0.73536 1.00000
  O5 O 0.27445 0.30101 0.54676 1.00000
  O6 O 0.22555 0.30101 0.04676 1.00000
  O7 O 0.72555 0.69899 0.45324 1.00000
  O8 O 0.77445 0.69899 0.95324 1.00000
  O9 O 0.74426 0.04286 0.06888 1.00000
  O10 O 0.75574 0.04286 0.56888 1.00000
  O11 O 0.25574 0.95714 0.93112 1.00000
  O12 O 0.24426 0.95714 0.43112 1.00000

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