SrY4O10

Alexandria ALEX

Alex-ID: agm012887008 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrY4O10

Alex-ID

agm012887008

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

415.46

Å³

Cell a

3.7772

Cell b

7.0778

Cell c

15.6936

α angle

92.08

β angle

93.57

γ angle

96.73

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrY4O10

2.00 · 6.7%

8.00 · 26.7%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0808

eV/atom

Formation energy

-3.1213

eV/atom

Corrected total energy

-247.8875

Raw total energy

-233.8417

Electronic Structure

Indirect band gap

1.6767

Direct band gap

1.6773

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10_27_spg1

Decomposition

SrO4 Y2O3

Computed at

2024-07-11 12:11:16.874362

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: agm012887008).

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 agm012887008
data_agm012887008
_cell_length_a     3.77723
_cell_length_b     7.07779
_cell_length_c     15.69361
_cell_angle_alpha  92.07942
_cell_angle_beta   93.57387
_cell_angle_gamma  96.72692
_cell_volume       415.45878
_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 0.55341 0.68331 0.80130 1.00000
  Sr2 Sr 0.44659 0.31669 0.19870 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.76992 0.42297 0.58857 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.23008 0.57703 0.41143 1.00000
  Y5 Y 0.06117 0.19160 0.80489 1.00000
  Y6 Y 0.27505 0.92538 0.58997 1.00000
  Y7 Y 0.72495 0.07462 0.41003 1.00000
  Y8 Y 0.93883 0.80840 0.19511 1.00000
  O1 O 0.41124 0.30267 0.03137 1.00000
  O2 O 0.94690 0.51366 0.14086 1.00000
  O3 O 0.05310 0.48634 0.85914 1.00000
  O4 O 0.92165 0.80711 0.02041 1.00000
  O5 O 0.45048 0.95282 0.14119 1.00000
  O6 O 0.58876 0.69733 0.96863 1.00000
  O7 O 0.57303 0.34627 0.72873 1.00000
  O8 O 0.28657 0.59116 0.55735 1.00000
  O9 O 0.77753 0.76850 0.66070 1.00000
  O10 O 0.71343 0.40884 0.44265 1.00000
  O11 O 0.05636 0.87013 0.72724 1.00000
  O12 O 0.07835 0.19289 0.97959 1.00000
  O13 O 0.54952 0.04718 0.85881 1.00000
  O14 O 0.78665 0.10168 0.55490 1.00000
  O15 O 0.26894 0.25213 0.66692 1.00000
  O16 O 0.21335 0.89832 0.44510 1.00000
  O17 O 0.73106 0.74787 0.33308 1.00000
  O18 O 0.42697 0.65373 0.27127 1.00000
  O19 O 0.94364 0.12987 0.27276 1.00000
  O20 O 0.22247 0.23150 0.33930 1.00000

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