Ba6NdY2(MoO6)3

Alexandria ALEX

Alex-ID: agm010936775 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Ba6NdY2(MoO6)3

Alex-ID

agm010936775

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

471.25

Å³

Cell a

10.4450

Cell b

10.4450

Cell c

6.0174

α angle

73.63

β angle

106.37

γ angle

130.98

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6NdY2(MoO6)3

6.00 · 20.0%

1.00 · 3.3%

2.00 · 6.7%

3.00 · 10.0%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.0016

eV/atom

Formation energy

-3.0776

eV/atom

Corrected total energy

-243.3030

Raw total energy

-220.0688

Electronic Structure

Indirect band gap

1.1322

Direct band gap

1.2378

DOS at Fermi level

-0.0045

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

AB2C3D6E18_8_spg12

Decomposition

Ba2NdMoO6 Ba2YMoO6

Computed at

2025-01-23 02:02:04

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: agm010936775).

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 agm010936775
data_agm010936775
_cell_length_a     10.44496
_cell_length_b     10.44496
_cell_length_c     6.01740
_cell_angle_alpha  73.63312
_cell_angle_beta   106.36688
_cell_angle_gamma  130.97767
_cell_volume       471.25422
_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 0.07846 0.41622 0.33408 1.00000
  Ba2 Ba 0.75401 0.75401 0.00000 1.00000
  Ba3 Ba 0.41622 0.07846 0.66592 1.00000
  Ba4 Ba 0.24599 0.24599 0.00000 1.00000
  Ba5 Ba 0.92154 0.58378 0.66592 1.00000
  Ba6 Ba 0.58378 0.92154 0.33408 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.83411 0.16589 0.83174 1.00000
  Y2 Y 0.16589 0.83411 0.16826 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  Mo2 Mo 0.66786 0.33214 0.16653 1.00000
  Mo3 Mo 0.33214 0.66786 0.83347 1.00000
  O1 O 0.09362 0.43003 0.83851 1.00000
  O2 O 0.76607 0.76607 0.50000 1.00000
  O3 O 0.43003 0.09362 0.16149 1.00000
  O4 O 0.23393 0.23393 0.50000 1.00000
  O5 O 0.90638 0.56997 0.16149 1.00000
  O6 O 0.56997 0.90638 0.83851 1.00000
  O7 O 0.24213 0.75787 0.53233 1.00000
  O8 O 0.57792 0.42208 0.88184 1.00000
  O9 O 0.91368 0.08632 0.21620 1.00000
  O10 O 0.08632 0.91368 0.78380 1.00000
  O11 O 0.42208 0.57792 0.11816 1.00000
  O12 O 0.75787 0.24213 0.46767 1.00000
  O13 O 0.93174 0.06826 0.70478 1.00000
  O14 O 0.26419 0.73581 0.01967 1.00000
  O15 O 0.60516 0.39484 0.36776 1.00000
  O16 O 0.06826 0.93174 0.29522 1.00000
  O17 O 0.39484 0.60516 0.63224 1.00000
  O18 O 0.73581 0.26419 0.98033 1.00000

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