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Ba2Y2Mn(WO6)2

Alexandria ALEX

Alex-ID: agm010689873 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ba2Y2Mn(WO6)2
Alex-ID
agm010689873
Elements
5
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
272.13
ų
Cell a
5.7198
Å
Cell b
5.7433
Å
Cell c
9.9831
Å
α angle
91.61
°
β angle
104.38
°
γ angle
119.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Y2Mn(WO6)2
Ba
2.00 · 10.5%
Y
2.00 · 10.5%
Mn
1.00 · 5.3%
W
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-2.9363
eV/atom
Corrected total energy
-167.1353
eV
Raw total energy
-148.3249
eV

Electronic Structure

Indirect band gap
2.6375
eV
Direct band gap
2.6657
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C2D2E12_1_spg166

Decomposition

Ba2MnWO6 Y2WO6

Computed at

2024-07-23 02:49:14.187034

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: agm010689873).

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 agm010689873
data_agm010689873
_cell_length_a     5.71984
_cell_length_b     5.74332
_cell_length_c     9.98308
_cell_angle_alpha  91.61167
_cell_angle_beta   104.37937
_cell_angle_gamma  119.47592
_cell_volume       272.13010
_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 0.28064 0.13883 0.41369 1.00000
  Ba2 Ba 0.76843 0.88877 0.61239 1.00000
  Y1 Y 0.61678 0.35137 0.87570 1.00000
  Y2 Y 0.45544 0.78370 0.13490 1.00000
  Mn1 Mn 0.00699 0.01423 0.00076 1.00000
  W1 W 0.80263 0.41454 0.24066 1.00000
  W2 W 0.19611 0.58849 0.75860 1.00000
  O1 O 0.78057 0.11369 0.33045 1.00000
  O2 O 0.20229 0.61723 0.28775 1.00000
  O3 O 0.77171 0.60225 0.38371 1.00000
  O4 O 0.28475 0.92785 0.70040 1.00000
  O5 O 0.78854 0.40245 0.68376 1.00000
  O6 O 0.22394 0.42610 0.60297 1.00000
  O7 O 0.17680 0.28012 0.85939 1.00000
  O8 O 0.60900 0.74686 0.84450 1.00000
  O9 O 0.12826 0.70865 0.93364 1.00000
  O10 O 0.75291 0.64463 0.10588 1.00000
  O11 O 0.37877 0.16252 0.16799 1.00000
  O12 O 0.77546 0.18773 0.06285 1.00000
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