Navigation

HEAS Data Platform · Materials Science Database

BaSmEuWO6

Alexandria ALEX

Alex-ID: agm005285289 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaSmEuWO6
Alex-ID
agm005285289
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.98
ų
Cell a
5.9820
Å
Cell b
6.0275
Å
Cell c
8.5418
Å
α angle
90.37
°
β angle
90.21
°
γ angle
89.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSmEuWO6
Ba
2.00 · 10.0%
Sm
2.00 · 10.0%
Eu
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-3.0677
eV/atom
Corrected total energy
-180.6004
eV
Raw total energy
-163.4709
eV

Electronic Structure

Indirect band gap
0.1978
eV
Direct band gap
0.1978
eV
DOS at Fermi level
29.0600
Total magnetisation
16.0001
μB

Additional Information

Prototype ID

ABCDE6_11_spg129

Decomposition

Ba2EuWO6 Sm6WO12 Eu3WO6 W

Computed at

2023-05-08 10:51:28.796308

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: agm005285289).

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 agm005285289
data_agm005285289
_cell_length_a     5.98198
_cell_length_b     6.02755
_cell_length_c     8.54176
_cell_angle_alpha  90.37304
_cell_angle_beta   90.21426
_cell_angle_gamma  89.76321
_cell_volume       307.97590
_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 0.00327 0.02460 0.74903 1.00000
  Ba2 Ba 0.99673 0.97540 0.25097 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Eu1 Eu 0.49527 0.53819 0.75377 1.00000
  Eu2 Eu 0.50473 0.46181 0.24623 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.50000 1.00000
  O1 O 0.76391 0.19578 0.02661 1.00000
  O2 O 0.73684 0.69189 0.45266 1.00000
  O3 O 0.23609 0.80422 0.97339 1.00000
  O4 O 0.26316 0.30811 0.54734 1.00000
  O5 O 0.68743 0.72025 0.04892 1.00000
  O6 O 0.79542 0.23480 0.46783 1.00000
  O7 O 0.31257 0.27975 0.95108 1.00000
  O8 O 0.20458 0.76520 0.53217 1.00000
  O9 O 0.55711 0.95480 0.76607 1.00000
  O10 O 0.91200 0.50389 0.73423 1.00000
  O11 O 0.44289 0.04520 0.23393 1.00000
  O12 O 0.08800 0.49611 0.26577 1.00000
Get direct link