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Ba3SmMg2(WO6)2

Alexandria ALEX

Alex-ID: agm010861560 · Space group: P1 (#1)

Basic Information

Formula
Ba3SmMg2(WO6)2
Alex-ID
agm010861560
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
274.06
ų
Cell a
5.7812
Å
Cell b
5.7815
Å
Cell c
8.2002
Å
α angle
90.19
°
β angle
90.34
°
γ angle
90.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SmMg2(WO6)2
Ba
3.00 · 15.0%
Sm
1.00 · 5.0%
Mg
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-2.9633
eV/atom
Corrected total energy
-158.3512
eV
Raw total energy
-141.2217
eV

Electronic Structure

Indirect band gap
2.1267
eV
Direct band gap
2.1312
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sm3WO7 Ba2MgWO6 Sm2WO6 MgO W

Computed at

2024-10-30 23:49:58.790106

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: agm010861560).

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 agm010861560
data_agm010861560
_cell_length_a     5.78123
_cell_length_b     5.78148
_cell_length_c     8.20017
_cell_angle_alpha  90.18675
_cell_angle_beta   90.33649
_cell_angle_gamma  90.58330
_cell_volume       274.06288
_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
  Ba1 Ba 0.99326 0.99443 0.74949 1.00000
  Ba2 Ba 0.49747 0.49961 0.74691 1.00000
  Ba3 Ba 0.01041 0.00060 0.24995 1.00000
  Sm1 Sm 0.55103 0.51913 0.22764 1.00000
  Mg1 Mg 0.49799 0.99904 0.49795 1.00000
  Mg2 Mg 0.01126 0.50086 0.00210 1.00000
  W1 W 0.50105 0.00053 0.00477 1.00000
  W2 W 0.99661 0.50006 0.49689 1.00000
  O1 O 0.73197 0.27997 0.47026 1.00000
  O2 O 0.72134 0.72460 0.99883 1.00000
  O3 O 0.23940 0.73093 0.50491 1.00000
  O4 O 0.29997 0.28903 0.04368 1.00000
  O5 O 0.76350 0.74487 0.51209 1.00000
  O6 O 0.75563 0.23021 0.02592 1.00000
  O7 O 0.22377 0.25653 0.48187 1.00000
  O8 O 0.23924 0.78247 0.98760 1.00000
  O9 O 0.49397 0.02583 0.75682 1.00000
  O10 O 0.97148 0.52657 0.25718 1.00000
  O11 O 0.50555 0.92475 0.24936 1.00000
  O12 O 0.99507 0.47000 0.73578 1.00000
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