Sr6NdEr2(MoO6)3

Alexandria ALEX

Alex-ID: agm010934044 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr6NdEr2(MoO6)3

Alex-ID

agm010934044

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

436.73

Å³

Cell a

5.8805

Cell b

8.4272

Cell c

10.1297

α angle

113.92

β angle

105.99

γ angle

90.68

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6NdEr2(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

0.0142

eV/atom

Formation energy

-3.1073

eV/atom

Corrected total energy

-238.9939

Raw total energy

-215.7596

Electronic Structure

Indirect band gap

1.3758

Direct band gap

1.4847

DOS at Fermi level

-0.0003

Total magnetisation

3.0000

μB

Additional Information

Prototype ID

AB2C3D6E18_8_spg12

Decomposition

Sr2ErMoO6 Sr3MoO6 SrMoO3 Nd2O3

Computed at

2025-03-06 05:55:08

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: agm010934044).

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 agm010934044
data_agm010934044
_cell_length_a     5.88052
_cell_length_b     8.42717
_cell_length_c     10.12967
_cell_angle_alpha  113.92379
_cell_angle_beta   105.98620
_cell_angle_gamma  90.68326
_cell_volume       436.72914
_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 0.34451 0.07408 0.66288 1.00000
  Sr2 Sr 0.02021 0.75840 0.01123 1.00000
  Sr3 Sr 0.68130 0.41114 0.34320 1.00000
  Sr4 Sr 0.97979 0.24160 0.98877 1.00000
  Sr5 Sr 0.65549 0.92592 0.33712 1.00000
  Sr6 Sr 0.31870 0.58886 0.65680 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.83053 0.83167 0.66884 1.00000
  Er2 Er 0.16947 0.16833 0.33116 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Mo2 Mo 0.16799 0.66724 0.33581 1.00000
  Mo3 Mo 0.83201 0.33276 0.66419 1.00000
  O1 O 0.81018 0.10545 0.69290 1.00000
  O2 O 0.47431 0.78807 0.04285 1.00000
  O3 O 0.13586 0.44429 0.36775 1.00000
  O4 O 0.52569 0.21193 0.95715 1.00000
  O5 O 0.18982 0.89455 0.30710 1.00000
  O6 O 0.86414 0.55571 0.63225 1.00000
  O7 O 0.54534 0.22933 0.46781 1.00000
  O8 O 0.89994 0.56113 0.13980 1.00000
  O9 O 0.22225 0.89877 0.81504 1.00000
  O10 O 0.77775 0.10123 0.18496 1.00000
  O11 O 0.10006 0.43887 0.86020 1.00000
  O12 O 0.45466 0.77067 0.53219 1.00000
  O13 O 0.72294 0.89241 0.87352 1.00000
  O14 O 0.04105 0.23209 0.53922 1.00000
  O15 O 0.39892 0.57863 0.22733 1.00000
  O16 O 0.27706 0.10759 0.12648 1.00000
  O17 O 0.60108 0.42137 0.77267 1.00000
  O18 O 0.95895 0.76791 0.46078 1.00000

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