Sr6Ca2Er(WO6)3

Alexandria ALEX

Alex-ID: agm010893124 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Sr6Ca2Er(WO6)3

Alex-ID

agm010893124

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

431.70

Å³

Cell a

10.1673

Cell b

10.1673

Cell c

5.8220

α angle

73.13

β angle

73.13

γ angle

49.19

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6Ca2Er(WO6)3

6.00 · 20.0%

2.00 · 6.7%

1.00 · 3.3%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0219

eV/atom

Formation energy

-3.0682

eV/atom

Corrected total energy

-238.8580

Raw total energy

-213.1638

Electronic Structure

Indirect band gap

2.1195

Direct band gap

2.1680

DOS at Fermi level

0.0000

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB2C3D6E18_8_spg12

Decomposition

Sr2CaWO6 Sr2ErWO6

Computed at

2024-09-22 12:09:19.738007

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: agm010893124).

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 agm010893124
data_agm010893124
_cell_length_a     10.16730
_cell_length_b     10.16730
_cell_length_c     5.82200
_cell_angle_alpha  73.12750
_cell_angle_beta   73.12750
_cell_angle_gamma  49.19170
_cell_volume       431.70450
_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 0.40787 0.91947 0.83197 1.00000
  Sr2 Sr 0.75726 0.24274 0.50000 1.00000
  Sr3 Sr 0.08053 0.59213 0.16803 1.00000
  Sr4 Sr 0.24274 0.75726 0.50000 1.00000
  Sr5 Sr 0.59213 0.08053 0.16803 1.00000
  Sr6 Sr 0.91947 0.40787 0.83197 1.00000
  Ca1 Ca 0.16786 0.16786 0.32929 1.00000
  Ca2 Ca 0.83214 0.83214 0.67071 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.33429 0.33429 0.66782 1.00000
  W3 W 0.66571 0.66571 0.33218 1.00000
  O1 O 0.43404 0.89459 0.34271 1.00000
  O2 O 0.75738 0.24262 0.00000 1.00000
  O3 O 0.10541 0.56596 0.65729 1.00000
  O4 O 0.24262 0.75738 0.00000 1.00000
  O5 O 0.56596 0.10541 0.65729 1.00000
  O6 O 0.89459 0.43404 0.34271 1.00000
  O7 O 0.76144 0.76144 0.40260 1.00000
  O8 O 0.43274 0.43274 0.73796 1.00000
  O9 O 0.10129 0.10129 0.06820 1.00000
  O10 O 0.89871 0.89871 0.93180 1.00000
  O11 O 0.56726 0.56726 0.26204 1.00000
  O12 O 0.23856 0.23856 0.59740 1.00000
  O13 O 0.05616 0.05616 0.65280 1.00000
  O14 O 0.71809 0.71809 0.98714 1.00000
  O15 O 0.39261 0.39261 0.31467 1.00000
  O16 O 0.94384 0.94384 0.34720 1.00000
  O17 O 0.60739 0.60739 0.68533 1.00000
  O18 O 0.28191 0.28191 0.01286 1.00000

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