Ba20Mn3Ni7(WO6)10

Alexandria ALEX

Alex-ID: agm010664703 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Ba20Mn3Ni7(WO6)10

Alex-ID

agm010664703

Elements

Sites

100

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,397.82

Å³

Cell a

10.1009

Cell b

11.6555

Cell c

13.0194

α angle

102.97

β angle

97.32

γ angle

106.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba20Mn3Ni7(WO6)10

20.00 · 20.0%

3.00 · 3.0%

7.00 · 7.0%

10.00 · 10.0%

60.00 · 60.0%

Energy & Stability

Energy above hull

0.0195

eV/atom

Formation energy

-2.5491

eV/atom

Corrected total energy

-788.3835

Raw total energy

-682.5456

Electronic Structure

Indirect band gap

1.7186

Direct band gap

1.7195

DOS at Fermi level

0.0000

Total magnetisation

27.0000

μB

Additional Information

Prototype ID

A3B7C10D20E60_0_spg1

Decomposition

Ba2MnWO6 Ba2NiWO6

Computed at

2024-09-04 13:24:11.438451

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: agm010664703).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010664703
data_agm010664703
_cell_length_a     10.10089
_cell_length_b     11.65546
_cell_length_c     13.01940
_cell_angle_alpha  102.97361
_cell_angle_beta   97.31621
_cell_angle_gamma  106.95637
_cell_volume       1397.81672
_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 0.95051 0.27370 0.15051 1.00000
  Ba2 Ba 0.54806 0.47518 0.34943 1.00000
  Ba3 Ba 0.15118 0.67546 0.54977 1.00000
  Ba4 Ba 0.74964 0.87615 0.75035 1.00000
  Ba5 Ba 0.34929 0.07532 0.94946 1.00000
  Ba6 Ba 0.64797 0.42515 0.04969 1.00000
  Ba7 Ba 0.25054 0.62603 0.25066 1.00000
  Ba8 Ba 0.85023 0.82551 0.44983 1.00000
  Ba9 Ba 0.44974 0.02486 0.64993 1.00000
  Ba10 Ba 0.04977 0.22388 0.84930 1.00000
  Ba11 Ba 0.95049 0.77597 0.15069 1.00000
  Ba12 Ba 0.55066 0.97449 0.35041 1.00000
  Ba13 Ba 0.15072 0.17459 0.55004 1.00000
  Ba14 Ba 0.74837 0.37304 0.74934 1.00000
  Ba15 Ba 0.35085 0.57595 0.94996 1.00000
  Ba16 Ba 0.65074 0.92477 0.05030 1.00000
  Ba17 Ba 0.24961 0.12512 0.25010 1.00000
  Ba18 Ba 0.85104 0.32335 0.45003 1.00000
  Ba19 Ba 0.44887 0.52456 0.64972 1.00000
  Ba20 Ba 0.05173 0.72705 0.85056 1.00000
  Mn1 Mn 0.60037 0.20011 0.20024 1.00000
  Mn2 Mn 0.79976 0.59976 0.60026 1.00000
  Mn3 Mn 0.99946 0.50016 0.99953 1.00000
  Ni1 Ni 0.00027 0.00024 0.00018 1.00000
  Ni2 Ni 0.19992 0.39974 0.39977 1.00000
  Ni3 Ni 0.40001 0.80029 0.79999 1.00000
  Ni4 Ni 0.59989 0.70015 0.20017 1.00000
  Ni5 Ni 0.20026 0.89997 0.39995 1.00000
  Ni6 Ni 0.80027 0.09964 0.59997 1.00000
  Ni7 Ni 0.39969 0.30009 0.79993 1.00000
  W1 W 0.29921 0.35041 0.09988 1.00000
  W2 W 0.89982 0.54990 0.30009 1.00000
  W3 W 0.49841 0.75089 0.49940 1.00000
  W4 W 0.10137 0.95179 0.70062 1.00000
  W5 W 0.69834 0.14792 0.89903 1.00000
  W6 W 0.30171 0.85214 0.10048 1.00000
  W7 W 0.90232 0.04868 0.30087 1.00000
  W8 W 0.49865 0.24803 0.49984 1.00000
  W9 W 0.10215 0.44893 0.69879 1.00000
  W10 W 0.69800 0.65125 0.90102 1.00000
  O1 O 0.65108 0.17178 0.04204 1.00000
  O2 O 0.25135 0.37416 0.24348 1.00000
  O3 O 0.85204 0.57341 0.44212 1.00000
  O4 O 0.45061 0.77424 0.64247 1.00000
  O5 O 0.05298 0.97515 0.84412 1.00000
  O6 O 0.44117 0.28020 0.14731 1.00000
  O7 O 0.04229 0.47766 0.34765 1.00000
  O8 O 0.63987 0.67971 0.54646 1.00000
  O9 O 0.24349 0.87951 0.74848 1.00000
  O10 O 0.84196 0.07715 0.94724 1.00000
  O11 O 0.15556 0.18308 0.05216 1.00000
  O12 O 0.75678 0.38219 0.25160 1.00000
  O13 O 0.35536 0.58316 0.45128 1.00000
  O14 O 0.95906 0.78592 0.65378 1.00000
  O15 O 0.55526 0.98068 0.85064 1.00000
  O16 O 0.94726 0.52669 0.15795 1.00000
  O17 O 0.54652 0.72683 0.35602 1.00000
  O18 O 0.74693 0.12473 0.75563 1.00000
  O19 O 0.14852 0.92714 0.55750 1.00000
  O20 O 0.34741 0.32668 0.95670 1.00000
  O21 O 0.04326 0.71722 0.34808 1.00000
  O22 O 0.64243 0.91770 0.54716 1.00000
  O23 O 0.44260 0.51812 0.14803 1.00000
  O24 O 0.24444 0.11896 0.74878 1.00000
  O25 O 0.84039 0.31389 0.94602 1.00000
  O26 O 0.75600 0.62075 0.25236 1.00000
  O27 O 0.15751 0.42127 0.05269 1.00000
  O28 O 0.95755 0.02249 0.65300 1.00000
  O29 O 0.35525 0.82208 0.45151 1.00000
  O30 O 0.55601 0.22042 0.85189 1.00000
  O31 O 0.65043 0.67470 0.04455 1.00000
  O32 O 0.25282 0.87484 0.24334 1.00000
  O33 O 0.85402 0.07270 0.44404 1.00000
  O34 O 0.45177 0.27247 0.64353 1.00000
  O35 O 0.05407 0.47298 0.84064 1.00000
  O36 O 0.44453 0.78063 0.14812 1.00000
  O37 O 0.64284 0.17729 0.54746 1.00000
  O38 O 0.24506 0.37771 0.74690 1.00000
  O39 O 0.04517 0.97712 0.34846 1.00000
  O40 O 0.83991 0.58005 0.94765 1.00000
  O41 O 0.15929 0.68634 0.05247 1.00000
  O42 O 0.75868 0.88156 0.25301 1.00000
  O43 O 0.35566 0.08100 0.45198 1.00000
  O44 O 0.95781 0.28179 0.65115 1.00000
  O45 O 0.55527 0.48337 0.85296 1.00000
  O46 O 0.94983 0.02525 0.15731 1.00000
  O47 O 0.54806 0.22569 0.35744 1.00000
  O48 O 0.14968 0.42530 0.55524 1.00000
  O49 O 0.74585 0.62744 0.75905 1.00000
  O50 O 0.34875 0.82780 0.95680 1.00000
  O51 O 0.44476 0.01925 0.14880 1.00000
  O52 O 0.04522 0.21627 0.34838 1.00000
  O53 O 0.64096 0.41423 0.54809 1.00000
  O54 O 0.24480 0.61685 0.74688 1.00000
  O55 O 0.84241 0.81827 0.94879 1.00000
  O56 O 0.15842 0.92343 0.05241 1.00000
  O57 O 0.76108 0.11959 0.25369 1.00000
  O58 O 0.35682 0.32043 0.45190 1.00000
  O59 O 0.96006 0.51987 0.65189 1.00000
  O60 O 0.55516 0.72261 0.85287 1.00000

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