Sr10Ni5Mo2(WO10)3

Alexandria ALEX

Alex-ID: agm010596745 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr10Ni5Mo2(WO10)3

Alex-ID

agm010596745

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

636.85

Å³

Cell a

5.6426

Cell b

5.6488

Cell c

20.3468

α angle

97.66

β angle

97.74

γ angle

89.57

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr10Ni5Mo2(WO10)3

10.00 · 20.0%

5.00 · 10.0%

2.00 · 4.0%

3.00 · 6.0%

30.00 · 60.0%

Energy & Stability

Energy above hull

0.0009

eV/atom

Formation energy

-2.5010

eV/atom

Corrected total energy

-380.1343

Raw total energy

-328.1305

Electronic Structure

Indirect band gap

2.4004

Direct band gap

2.5739

DOS at Fermi level

0.0000

Total magnetisation

9.8628

μB

Additional Information

Prototype ID

A2B3C5D10E30_3_spg2

Decomposition

Sr2NiMoO6 Sr2NiWO6

Computed at

2024-08-24 23:53:43.095705

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: agm010596745).

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 agm010596745
data_agm010596745
_cell_length_a     5.64258
_cell_length_b     5.64875
_cell_length_c     20.34676
_cell_angle_alpha  97.65609
_cell_angle_beta   97.73723
_cell_angle_gamma  89.56940
_cell_volume       636.85497
_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 0.05286 0.55138 0.10113 1.00000
  Sr2 Sr 0.65401 0.15259 0.30204 1.00000
  Sr3 Sr 0.25227 0.75133 0.50082 1.00000
  Sr4 Sr 0.85134 0.35050 0.69972 1.00000
  Sr5 Sr 0.45271 0.95172 0.90073 1.00000
  Sr6 Sr 0.54729 0.04828 0.09927 1.00000
  Sr7 Sr 0.14866 0.64950 0.30028 1.00000
  Sr8 Sr 0.74773 0.24867 0.49918 1.00000
  Sr9 Sr 0.34599 0.84741 0.69796 1.00000
  Sr10 Sr 0.94714 0.44862 0.89887 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.10042 0.10018 0.20042 1.00000
  Ni3 Ni 0.70036 0.70027 0.40033 1.00000
  Ni4 Ni 0.29964 0.29973 0.59967 1.00000
  Ni5 Ni 0.89958 0.89982 0.79958 1.00000
  Mo1 Mo 0.20057 0.20012 0.40035 1.00000
  Mo2 Mo 0.79943 0.79988 0.59965 1.00000
  W1 W 0.39941 0.39981 0.79951 1.00000
  W2 W 0.00000 0.00000 0.00000 1.00000
  W3 W 0.60059 0.60019 0.20049 1.00000
  O1 O 0.27006 0.21313 0.99944 1.00000
  O2 O 0.87223 0.81153 0.20006 1.00000
  O3 O 0.46613 0.41796 0.39999 1.00000
  O4 O 0.06518 0.01733 0.59896 1.00000
  O5 O 0.67107 0.61093 0.79875 1.00000
  O6 O 0.32893 0.38907 0.20125 1.00000
  O7 O 0.93482 0.98267 0.40104 1.00000
  O8 O 0.53387 0.58204 0.60001 1.00000
  O9 O 0.12777 0.18847 0.79994 1.00000
  O10 O 0.72994 0.78687 0.00056 1.00000
  O11 O 0.39409 0.87631 0.21329 1.00000
  O12 O 0.98804 0.47046 0.41332 1.00000
  O13 O 0.58688 0.06981 0.61246 1.00000
  O14 O 0.19284 0.67576 0.81212 1.00000
  O15 O 0.79155 0.27446 0.01258 1.00000
  O16 O 0.20845 0.72554 0.98742 1.00000
  O17 O 0.80716 0.32424 0.18788 1.00000
  O18 O 0.41312 0.93019 0.38754 1.00000
  O19 O 0.01196 0.52954 0.58668 1.00000
  O20 O 0.60591 0.12369 0.78671 1.00000
  O21 O 0.11986 0.18575 0.30401 1.00000
  O22 O 0.71869 0.78632 0.50322 1.00000
  O23 O 0.31873 0.38616 0.70264 1.00000
  O24 O 0.91971 0.98544 0.90314 1.00000
  O25 O 0.52031 0.58583 0.10373 1.00000
  O26 O 0.47969 0.41417 0.89627 1.00000
  O27 O 0.08029 0.01456 0.09686 1.00000
  O28 O 0.68127 0.61384 0.29736 1.00000
  O29 O 0.28131 0.21368 0.49678 1.00000
  O30 O 0.88014 0.81425 0.69599 1.00000

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