SmBiW2O9
Alexandria ALEXAlex-ID: agm005244773 · Space group: Pnma (#62)
Basic Information
Formula
SmBiW2O9
Alex-ID
agm005244773
Elements
4
Sites
52
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
763.17
ų
Cell a
3.9245
Å
Cell b
5.8072
Å
Cell c
33.4868
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SmBiW2O9
Sm
4.00 · 7.7%
Bi
4.00 · 7.7%
W
8.00 · 15.4%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0057
eV/atom
Formation energy
-2.4654
eV/atom
Corrected total energy
-444.7387
eV
Raw total energy
-384.6482
eV
Electronic Structure
Indirect band gap
2.5594
eV
Direct band gap
3.0374
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D9_48_spg62
Decomposition
Bi2W2O9 WO3 Sm2WO6
Computed at
2024-10-09 11:37:16
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: agm005244773).
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 agm005244773
data_agm005244773
_cell_length_a 3.92450
_cell_length_b 5.80716
_cell_length_c 33.48677
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 763.16927
_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
Sm1 Sm 0.74541 0.25000 0.33337 1.00000
Sm2 Sm 0.75459 0.25000 0.83337 1.00000
Sm3 Sm 0.25459 0.75000 0.66663 1.00000
Sm4 Sm 0.24541 0.75000 0.16663 1.00000
Bi1 Bi 0.74337 0.75000 0.52500 1.00000
Bi2 Bi 0.75663 0.75000 0.02500 1.00000
Bi3 Bi 0.25663 0.25000 0.47500 1.00000
Bi4 Bi 0.24337 0.25000 0.97500 1.00000
W1 W 0.27284 0.75000 0.29268 1.00000
W2 W 0.22716 0.75000 0.79268 1.00000
W3 W 0.72716 0.25000 0.70732 1.00000
W4 W 0.77284 0.25000 0.20732 1.00000
W5 W 0.75564 0.75000 0.42112 1.00000
W6 W 0.74436 0.75000 0.92112 1.00000
W7 W 0.24436 0.25000 0.57888 1.00000
W8 W 0.25564 0.25000 0.07888 1.00000
O1 O 0.74712 0.51979 0.47067 1.00000
O2 O 0.75288 0.98021 0.97067 1.00000
O3 O 0.25288 0.01979 0.52933 1.00000
O4 O 0.24712 0.48021 0.02933 1.00000
O5 O 0.25288 0.48021 0.52933 1.00000
O6 O 0.24712 0.01979 0.02933 1.00000
O7 O 0.74712 0.98021 0.47067 1.00000
O8 O 0.75288 0.51979 0.97067 1.00000
O9 O 0.74621 0.50458 0.38727 1.00000
O10 O 0.75379 0.99542 0.88727 1.00000
O11 O 0.25379 0.00458 0.61273 1.00000
O12 O 0.24621 0.49542 0.11273 1.00000
O13 O 0.25379 0.49542 0.61273 1.00000
O14 O 0.24621 0.00458 0.11273 1.00000
O15 O 0.74621 0.99542 0.38727 1.00000
O16 O 0.75379 0.50458 0.88727 1.00000
O17 O 0.24403 0.02657 0.32018 1.00000
O18 O 0.25597 0.47343 0.82018 1.00000
O19 O 0.75597 0.52657 0.67982 1.00000
O20 O 0.74403 0.97343 0.17982 1.00000
O21 O 0.75597 0.97343 0.67982 1.00000
O22 O 0.74403 0.52657 0.17982 1.00000
O23 O 0.24403 0.47343 0.32018 1.00000
O24 O 0.25597 0.02657 0.82018 1.00000
O25 O 0.24833 0.75000 0.42778 1.00000
O26 O 0.25167 0.75000 0.92778 1.00000
O27 O 0.75167 0.25000 0.57222 1.00000
O28 O 0.74833 0.25000 0.07222 1.00000
O29 O 0.74233 0.25000 0.26101 1.00000
O30 O 0.75767 0.25000 0.76101 1.00000
O31 O 0.25767 0.75000 0.73899 1.00000
O32 O 0.24233 0.75000 0.23899 1.00000
O33 O 0.75253 0.75000 0.29679 1.00000
O34 O 0.74747 0.75000 0.79679 1.00000
O35 O 0.24747 0.25000 0.70321 1.00000
O36 O 0.25253 0.25000 0.20321 1.00000
