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Ba6Ca2La(MoO6)3

Alexandria ALEX

Alex-ID: agm010929997 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ba6Ca2La(MoO6)3
Alex-ID
agm010929997
Elements
5
Sites
30
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.00
ų
Cell a
10.4994
Å
Cell b
10.4994
Å
Cell c
6.0246
Å
α angle
72.96
°
β angle
72.96
°
γ angle
48.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba6Ca2La(MoO6)3
Ba
6.00 · 20.0%
Ca
2.00 · 6.7%
La
1.00 · 3.3%
Mo
3.00 · 10.0%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-2.9702
eV/atom
Corrected total energy
-231.3140
eV
Raw total energy
-208.0798
eV

Electronic Structure

Indirect band gap
1.1793
eV
Direct band gap
1.2396
eV
DOS at Fermi level
-0.0049
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C3D6E18_8_spg12

Decomposition

Ba2LaMoO6 Ba2CaMoO6

Computed at

2024-10-01 03:14:47.097267

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: agm010929997).

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 agm010929997
data_agm010929997
_cell_length_a     10.49938
_cell_length_b     10.49938
_cell_length_c     6.02457
_cell_angle_alpha  72.95733
_cell_angle_beta   72.95733
_cell_angle_gamma  48.78297
_cell_volume       472.99681
_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 0.40888 0.92495 0.33896 1.00000
  Ba2 Ba 0.76562 0.23438 0.00000 1.00000
  Ba3 Ba 0.07505 0.59112 0.66104 1.00000
  Ba4 Ba 0.23438 0.76562 0.00000 1.00000
  Ba5 Ba 0.59112 0.07505 0.66104 1.00000
  Ba6 Ba 0.92495 0.40888 0.33896 1.00000
  Ca1 Ca 0.16793 0.16793 0.83399 1.00000
  Ca2 Ca 0.83207 0.83207 0.16601 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.33127 0.33127 0.16652 1.00000
  Mo3 Mo 0.66873 0.66873 0.83348 1.00000
  O1 O 0.44183 0.89452 0.83413 1.00000
  O2 O 0.76509 0.23491 0.50000 1.00000
  O3 O 0.10548 0.55817 0.16587 1.00000
  O4 O 0.23491 0.76509 0.50000 1.00000
  O5 O 0.55817 0.10548 0.16587 1.00000
  O6 O 0.89452 0.44183 0.83413 1.00000
  O7 O 0.75691 0.75691 0.92865 1.00000
  O8 O 0.42279 0.42279 0.25035 1.00000
  O9 O 0.08745 0.08745 0.62630 1.00000
  O10 O 0.91255 0.91255 0.37370 1.00000
  O11 O 0.57721 0.57721 0.74965 1.00000
  O12 O 0.24309 0.24309 0.07135 1.00000
  O13 O 0.06802 0.06802 0.17966 1.00000
  O14 O 0.72956 0.72956 0.50550 1.00000
  O15 O 0.39103 0.39103 0.83146 1.00000
  O16 O 0.93198 0.93198 0.82034 1.00000
  O17 O 0.60897 0.60897 0.16854 1.00000
  O18 O 0.27044 0.27044 0.49450 1.00000
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