Sr4NdY3Ni4(SnO9)2

Alexandria ALEX

Alex-ID: agm010445640 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr4NdY3Ni4(SnO9)2

Alex-ID

agm010445640

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

445.95

Å³

Cell a

3.9486

Cell b

7.8539

Cell c

14.6436

α angle

97.74

β angle

97.60

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr4NdY3Ni4(SnO9)2

4.00 · 12.5%

1.00 · 3.1%

3.00 · 9.4%

4.00 · 12.5%

2.00 · 6.3%

18.00 · 56.3%

Energy & Stability

Energy above hull

0.1495

eV/atom

Formation energy

-2.5168

eV/atom

Corrected total energy

-231.8448

Raw total energy

-210.5476

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0071

DOS at Fermi level

2.2762

Total magnetisation

6.7119

μB

Additional Information

Prototype ID

AB2C3D4E4F18_0_spg1

Decomposition

Sr2SnO4 NiO Nd2O3 Y2O3

Computed at

2024-06-24 11:33:04.938863

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: agm010445640).

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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010445640
data_agm010445640
_cell_length_a     3.94856
_cell_length_b     7.85390
_cell_length_c     14.64356
_cell_angle_alpha  97.74349
_cell_angle_beta   97.60392
_cell_angle_gamma  90.00000
_cell_volume       445.94912
_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 0.56761 0.29600 0.17912 1.00000
  Sr2 Sr 0.56753 0.79417 0.17911 1.00000
  Sr3 Sr 0.39215 0.70484 0.82241 1.00000
  Sr4 Sr 0.39228 0.20549 0.82127 1.00000
  Nd1 Nd 0.28563 0.64551 0.58137 1.00000
  Y1 Y 0.70572 0.85858 0.41822 1.00000
  Y2 Y 0.70560 0.35056 0.41818 1.00000
  Y3 Y 0.28558 0.14508 0.57983 1.00000
  Ni1 Ni 0.12956 0.57037 0.27998 1.00000
  Ni2 Ni 0.12794 0.06997 0.27831 1.00000
  Ni3 Ni 0.85419 0.42868 0.72188 1.00000
  Ni4 Ni 0.85423 0.93178 0.72357 1.00000
  Sn1 Sn 0.83067 0.00036 0.00065 1.00000
  Sn2 Sn 0.88057 0.49994 0.00034 1.00000
  O1 O 0.63834 0.57405 0.29412 1.00000
  O2 O 0.63848 0.07476 0.29728 1.00000
  O3 O 0.13088 0.32430 0.29467 1.00000
  O4 O 0.13088 0.82386 0.29475 1.00000
  O5 O 0.34794 0.42257 0.70456 1.00000
  O6 O 0.34729 0.92887 0.70587 1.00000
  O7 O 0.84279 0.67643 0.70731 1.00000
  O8 O 0.84200 0.17576 0.70534 1.00000
  O9 O 0.63906 0.73567 0.00038 1.00000
  O10 O 0.63891 0.26439 0.00029 1.00000
  O11 O 0.13173 0.53233 0.12868 1.00000
  O12 O 0.11770 0.03201 0.12690 1.00000
  O13 O 0.00476 0.46797 0.87167 1.00000
  O14 O 0.99461 0.96811 0.87452 1.00000
  O15 O 0.74241 0.62366 0.49426 1.00000
  O16 O 0.74646 0.12558 0.50174 1.00000
  O17 O 0.24316 0.36802 0.49662 1.00000
  O18 O 0.24335 0.88034 0.49679 1.00000

Get direct link