Sr6NdY2(MoO6)3

Alexandria ALEX

Alex-ID: agm010896828 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr6NdY2(MoO6)3

Alex-ID

agm010896828

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

440.97

Å³

Cell a

5.9103

Cell b

8.4543

Cell c

10.1478

α angle

113.89

β angle

106.09

γ angle

90.69

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6NdY2(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

0.0138

eV/atom

Formation energy

-3.0879

eV/atom

Corrected total energy

-242.2149

Raw total energy

-218.9807

Electronic Structure

Indirect band gap

1.3797

Direct band gap

1.4741

DOS at Fermi level

-0.0003

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

AB2C3D6E18_8_spg12

Decomposition

Sr2YMoO6 Sr3MoO6 SrMoO3 Nd2O3

Computed at

2025-02-07 17:54:40

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: agm010896828).

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 agm010896828
data_agm010896828
_cell_length_a     5.91027
_cell_length_b     8.45427
_cell_length_c     10.14777
_cell_angle_alpha  113.89044
_cell_angle_beta   106.08828
_cell_angle_gamma  90.68985
_cell_volume       440.97407
_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
  Sr1 Sr 0.34744 0.07431 0.66447 1.00000
  Sr2 Sr 0.02057 0.75497 0.01056 1.00000
  Sr3 Sr 0.68121 0.41140 0.34252 1.00000
  Sr4 Sr 0.97943 0.24503 0.98944 1.00000
  Sr5 Sr 0.65256 0.92569 0.33553 1.00000
  Sr6 Sr 0.31879 0.58860 0.65748 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.83115 0.83192 0.66916 1.00000
  Y2 Y 0.16885 0.16808 0.33084 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Mo2 Mo 0.16706 0.66720 0.33539 1.00000
  Mo3 Mo 0.83294 0.33280 0.66461 1.00000
  O1 O 0.80598 0.10759 0.69432 1.00000
  O2 O 0.47034 0.78732 0.04171 1.00000
  O3 O 0.13154 0.44595 0.36813 1.00000
  O4 O 0.52966 0.21268 0.95829 1.00000
  O5 O 0.19402 0.89241 0.30568 1.00000
  O6 O 0.86846 0.55405 0.63187 1.00000
  O7 O 0.54882 0.23066 0.46819 1.00000
  O8 O 0.89870 0.56233 0.13933 1.00000
  O9 O 0.22727 0.89908 0.81364 1.00000
  O10 O 0.77273 0.10092 0.18636 1.00000
  O11 O 0.10130 0.43767 0.86067 1.00000
  O12 O 0.45118 0.76934 0.53181 1.00000
  O13 O 0.72464 0.89215 0.87638 1.00000
  O14 O 0.04278 0.23073 0.54216 1.00000
  O15 O 0.39538 0.57593 0.22606 1.00000
  O16 O 0.27536 0.10785 0.12362 1.00000
  O17 O 0.60462 0.42407 0.77394 1.00000
  O18 O 0.95722 0.76927 0.45784 1.00000

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