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Sr3CaEr2(WO6)2

Alexandria ALEX

Alex-ID: agm010784665 · Space group: P1 (#1)

Basic Information

Formula
Sr3CaEr2(WO6)2
Alex-ID
agm010784665
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
282.99
ų
Cell a
5.8412
Å
Cell b
5.8112
Å
Cell c
10.0684
Å
α angle
74.58
°
β angle
74.28
°
γ angle
60.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3CaEr2(WO6)2
Sr
3.00 · 15.0%
Ca
1.00 · 5.0%
Er
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-3.1733
eV/atom
Corrected total energy
-165.0664
eV
Raw total energy
-147.9369
eV

Electronic Structure

Indirect band gap
2.1713
eV
Direct band gap
2.1965
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_4_spg160

Decomposition

Er6WO12 Sr2CaWO6 Sr2ErWO6 W

Computed at

2025-03-01 10:12:10

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: agm010784665).

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 agm010784665
data_agm010784665
_cell_length_a     5.84123
_cell_length_b     5.81123
_cell_length_c     10.06842
_cell_angle_alpha  74.58046
_cell_angle_beta   74.28125
_cell_angle_gamma  60.59786
_cell_volume       282.99254
_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 0.85717 0.89033 0.37476 1.00000
  Sr2 Sr 0.14323 0.11190 0.62549 1.00000
  Sr3 Sr 0.64260 0.60541 0.12587 1.00000
  Ca1 Ca 0.34239 0.40678 0.87309 1.00000
  Er1 Er 0.75047 0.75124 0.75251 1.00000
  Er2 Er 0.25024 0.24861 0.24782 1.00000
  W1 W 0.00017 0.99834 0.99816 1.00000
  W2 W 0.50107 0.49987 0.50162 1.00000
  O1 O 0.77414 0.99989 0.88314 1.00000
  O2 O 0.29655 0.46745 0.38685 1.00000
  O3 O 0.17308 0.63527 0.65356 1.00000
  O4 O 0.66656 0.14190 0.14622 1.00000
  O5 O 0.92941 0.38203 0.90374 1.00000
  O6 O 0.39874 0.88625 0.40486 1.00000
  O7 O 0.70817 0.53493 0.61269 1.00000
  O8 O 0.20195 0.01766 0.11864 1.00000
  O9 O 0.33535 0.83708 0.85461 1.00000
  O10 O 0.83344 0.36290 0.35306 1.00000
  O11 O 0.60087 0.11305 0.59588 1.00000
  O12 O 0.09438 0.60911 0.08745 1.00000
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