Ba10Ca4Sc(WO6)5

Alexandria ALEX

Alex-ID: agm011098546 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ba10Ca4Sc(WO6)5

Alex-ID

agm011098546

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

761.43

Å³

Cell a

5.9757

Cell b

5.9859

Cell c

24.7638

α angle

83.44

β angle

83.21

γ angle

60.17

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba10Ca4Sc(WO6)5

10.00 · 20.0%

4.00 · 8.0%

1.00 · 2.0%

5.00 · 10.0%

30.00 · 60.0%

Energy & Stability

Energy above hull

0.0141

eV/atom

Formation energy

-3.0370

eV/atom

Corrected total energy

-398.9287

Raw total energy

-356.1050

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.2013

DOS at Fermi level

2.7272

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB4C5D10E30_4_spg2

Decomposition

Ba2CaWO6 Ba2ScWO6

Computed at

2024-09-21 17:02:14.013119

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: agm011098546).

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 agm011098546
data_agm011098546
_cell_length_a     5.97566
_cell_length_b     5.98587
_cell_length_c     24.76378
_cell_angle_alpha  83.43940
_cell_angle_beta   83.21481
_cell_angle_gamma  60.16645
_cell_volume       761.43294
_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 0.25368 0.24755 0.75267 1.00000
  Ba2 Ba 0.44830 0.45258 0.14699 1.00000
  Ba3 Ba 0.65110 0.64919 0.55014 1.00000
  Ba4 Ba 0.84905 0.84812 0.95081 1.00000
  Ba5 Ba 0.04889 0.05126 0.34826 1.00000
  Ba6 Ba 0.55170 0.54742 0.85301 1.00000
  Ba7 Ba 0.74632 0.75245 0.24733 1.00000
  Ba8 Ba 0.95111 0.94874 0.65174 1.00000
  Ba9 Ba 0.15095 0.15188 0.04919 1.00000
  Ba10 Ba 0.34890 0.35081 0.44986 1.00000
  Ca1 Ca 0.90348 0.89606 0.80223 1.00000
  Ca2 Ca 0.30141 0.29879 0.60086 1.00000
  Ca3 Ca 0.69859 0.70121 0.39914 1.00000
  Ca4 Ca 0.09652 0.10394 0.19777 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  W1 W 0.19854 0.19753 0.90328 1.00000
  W2 W 0.39833 0.40171 0.29842 1.00000
  W3 W 0.60167 0.59829 0.70158 1.00000
  W4 W 0.80146 0.80247 0.09672 1.00000
  W5 W 0.00000 0.00000 0.50000 1.00000
  O1 O 0.75110 0.27131 0.74624 1.00000
  O2 O 0.94158 0.47591 0.14210 1.00000
  O3 O 0.15232 0.67185 0.54420 1.00000
  O4 O 0.34952 0.85658 0.95026 1.00000
  O5 O 0.54708 0.07483 0.34295 1.00000
  O6 O 0.05842 0.52409 0.85790 1.00000
  O7 O 0.24890 0.72869 0.25376 1.00000
  O8 O 0.45292 0.92517 0.65705 1.00000
  O9 O 0.65048 0.14342 0.04974 1.00000
  O10 O 0.84768 0.32815 0.45580 1.00000
  O11 O 0.90024 0.45363 0.64827 1.00000
  O12 O 0.29617 0.85688 0.44609 1.00000
  O13 O 0.69642 0.25542 0.24523 1.00000
  O14 O 0.13439 0.65107 0.04655 1.00000
  O15 O 0.51585 0.05398 0.85405 1.00000
  O16 O 0.30358 0.74458 0.75477 1.00000
  O17 O 0.70383 0.14312 0.55391 1.00000
  O18 O 0.09976 0.54637 0.35173 1.00000
  O19 O 0.48415 0.94602 0.14595 1.00000
  O20 O 0.86561 0.34893 0.95345 1.00000
  O21 O 0.42194 0.47632 0.66214 1.00000
  O22 O 0.81929 0.87852 0.46057 1.00000
  O23 O 0.21948 0.28006 0.25826 1.00000
  O24 O 0.64489 0.66584 0.05131 1.00000
  O25 O 0.04114 0.06727 0.86134 1.00000
  O26 O 0.35511 0.33416 0.94869 1.00000
  O27 O 0.78052 0.71994 0.74174 1.00000
  O28 O 0.18071 0.12148 0.53943 1.00000
  O29 O 0.57806 0.52368 0.33786 1.00000
  O30 O 0.95886 0.93273 0.13866 1.00000

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