Sr10Sm4Er(MoO6)5

Alexandria ALEX

Alex-ID: agm011081981 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Sr10Sm4Er(MoO6)5

Alex-ID

agm011081981

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

738.33

Å³

Cell a

5.8957

Cell b

5.9687

Cell c

24.5378

α angle

82.13

β angle

82.05

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr10Sm4Er(MoO6)5

10.00 · 20.0%

4.00 · 8.0%

1.00 · 2.0%

5.00 · 10.0%

30.00 · 60.0%

Energy & Stability

Energy above hull

0.0126

eV/atom

Formation energy

-3.0835

eV/atom

Corrected total energy

-397.4307

Raw total energy

-358.7070

Electronic Structure

Indirect band gap

1.3255

Direct band gap

1.3255

DOS at Fermi level

-0.0008

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB4C5D10E30_4_spg2

Decomposition

Sr2ErMoO6 Sr3MoO6 SrMoO3 Sm2O3

Computed at

2025-03-15 04:16:25.634522

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: agm011081981).

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 agm011081981
data_agm011081981
_cell_length_a     5.89570
_cell_length_b     5.96871
_cell_length_c     24.53779
_cell_angle_alpha  82.13087
_cell_angle_beta   82.04951
_cell_angle_gamma  60.00493
_cell_volume       738.32787
_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 0.73137 0.28262 0.75149 1.00000
  Sr2 Sr 0.95976 0.45919 0.14537 1.00000
  Sr3 Sr 0.14979 0.66685 0.54824 1.00000
  Sr4 Sr 0.34367 0.86905 0.95321 1.00000
  Sr5 Sr 0.53841 0.07527 0.34940 1.00000
  Sr6 Sr 0.04024 0.54081 0.85463 1.00000
  Sr7 Sr 0.26863 0.71738 0.24851 1.00000
  Sr8 Sr 0.46159 0.92473 0.65060 1.00000
  Sr9 Sr 0.65633 0.13095 0.04679 1.00000
  Sr10 Sr 0.85021 0.33315 0.45176 1.00000
  Sm1 Sm 0.39624 0.91062 0.80048 1.00000
  Sm2 Sm 0.79666 0.29676 0.60186 1.00000
  Sm3 Sm 0.20334 0.70324 0.39814 1.00000
  Sm4 Sm 0.60376 0.08938 0.19952 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Mo1 Mo 0.69329 0.20405 0.90151 1.00000
  Mo2 Mo 0.90338 0.39641 0.29875 1.00000
  Mo3 Mo 0.09662 0.60359 0.70125 1.00000
  Mo4 Mo 0.30671 0.79595 0.09849 1.00000
  Mo5 Mo 0.50000 0.00000 0.50000 1.00000
  O1 O 0.30240 0.72648 0.73715 1.00000
  O2 O 0.53188 0.89138 0.13545 1.00000
  O3 O 0.72139 0.10031 0.53767 1.00000
  O4 O 0.90904 0.30840 0.94111 1.00000
  O5 O 0.10876 0.51877 0.33508 1.00000
  O6 O 0.46812 0.10862 0.86455 1.00000
  O7 O 0.69760 0.27352 0.26285 1.00000
  O8 O 0.89124 0.48123 0.66492 1.00000
  O9 O 0.09096 0.69160 0.05889 1.00000
  O10 O 0.27861 0.89969 0.46233 1.00000
  O11 O 0.04624 0.87161 0.64085 1.00000
  O12 O 0.43001 0.30261 0.44181 1.00000
  O13 O 0.85437 0.66368 0.23839 1.00000
  O14 O 0.22891 0.10894 0.04231 1.00000
  O15 O 0.62040 0.51010 0.84449 1.00000
  O16 O 0.14563 0.33632 0.76161 1.00000
  O17 O 0.56999 0.69739 0.55819 1.00000
  O18 O 0.95376 0.12839 0.35915 1.00000
  O19 O 0.37960 0.48990 0.15551 1.00000
  O20 O 0.77109 0.89106 0.95769 1.00000
  O21 O 0.43545 0.35358 0.65885 1.00000
  O22 O 0.81377 0.77434 0.45479 1.00000
  O23 O 0.24229 0.14644 0.25626 1.00000
  O24 O 0.62471 0.57437 0.05234 1.00000
  O25 O 0.00333 0.98479 0.85575 1.00000
  O26 O 0.37529 0.42563 0.94766 1.00000
  O27 O 0.75771 0.85356 0.74374 1.00000
  O28 O 0.18623 0.22566 0.54521 1.00000
  O29 O 0.56455 0.64642 0.34115 1.00000
  O30 O 0.99667 0.01521 0.14425 1.00000

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