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BaCa3Mn2(WO6)2

Alexandria ALEX

Alex-ID: agm010817835 · Space group: P1 (#1)

Basic Information

Formula
BaCa3Mn2(WO6)2
Alex-ID
agm010817835
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
262.99
ų
Cell a
5.6316
Å
Cell b
5.7671
Å
Cell c
8.0975
Å
α angle
90.15
°
β angle
90.08
°
γ angle
90.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa3Mn2(WO6)2
Ba
1.00 · 5.0%
Ca
3.00 · 15.0%
Mn
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-2.7327
eV/atom
Corrected total energy
-166.3264
eV
Raw total energy
-145.8352
eV

Electronic Structure

Indirect band gap
2.2617
eV
Direct band gap
2.5572
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba2MnWO6 Ca2MnWO6

Computed at

2024-11-08 02:41:55.515325

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: agm010817835).

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 agm010817835
data_agm010817835
_cell_length_a     5.63162
_cell_length_b     5.76712
_cell_length_c     8.09754
_cell_angle_alpha  90.14947
_cell_angle_beta   90.07878
_cell_angle_gamma  90.28117
_cell_volume       262.98977
_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 0.00369 0.52455 0.74859 1.00000
  Ca1 Ca 0.51140 0.95758 0.24975 1.00000
  Ca2 Ca 0.98970 0.44287 0.24322 1.00000
  Ca3 Ca 0.49050 0.04362 0.74482 1.00000
  Mn1 Mn 0.99982 0.99316 0.00254 1.00000
  Mn2 Mn 0.50184 0.50191 0.49364 1.00000
  W1 W 0.49336 0.50170 0.01005 1.00000
  W2 W 0.00679 0.99847 0.49152 1.00000
  O1 O 0.90677 0.99745 0.72789 1.00000
  O2 O 0.40028 0.55228 0.23932 1.00000
  O3 O 0.09601 0.01975 0.26113 1.00000
  O4 O 0.54491 0.45321 0.77215 1.00000
  O5 O 0.81641 0.72100 0.44398 1.00000
  O6 O 0.32569 0.79013 0.95116 1.00000
  O7 O 0.21077 0.26685 0.52964 1.00000
  O8 O 0.68860 0.22826 0.06041 1.00000
  O9 O 0.73320 0.19972 0.44471 1.00000
  O10 O 0.21310 0.30648 0.99044 1.00000
  O11 O 0.28629 0.81199 0.54621 1.00000
  O12 O 0.78087 0.68903 0.04882 1.00000
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