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Dy2SnMoO7

Alexandria ALEX

Alex-ID: agm078637003 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Dy2SnMoO7
Alex-ID
agm078637003
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
285.96
ų
Cell a
7.3994
Å
Cell b
7.3994
Å
Cell c
7.3994
Å
α angle
119.78
°
β angle
120.45
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2SnMoO7
Dy
4.00 · 18.2%
Sn
2.00 · 9.1%
Mo
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.0254
eV/atom
Corrected total energy
-184.0559
eV
Raw total energy
-167.1618
eV

Electronic Structure

Indirect band gap
1.5091
eV
Direct band gap
1.6439
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

Dy2SnMoO7

Computed at

2025-01-09 23:20:26

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: agm078637003).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm078637003
data_agm078637003
_cell_length_a     7.39938
_cell_length_b     7.39938
_cell_length_c     7.39938
_cell_angle_alpha  119.78030
_cell_angle_beta   120.44725
_cell_angle_gamma  89.80402
_cell_volume       285.95807
_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
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.00000 0.50000 0.00000 1.00000
  Mo2 Mo 0.00000 0.00000 0.50000 1.00000
  O1 O 0.66286 0.40892 0.82328 1.00000
  O2 O 0.33714 0.59108 0.17672 1.00000
  O3 O 0.08564 0.83958 0.67672 1.00000
  O4 O 0.91436 0.16042 0.32328 1.00000
  O5 O 0.33714 0.16042 0.74606 1.00000
  O6 O 0.66286 0.83958 0.25394 1.00000
  O7 O 0.91436 0.59108 0.75394 1.00000
  O8 O 0.08564 0.40892 0.24606 1.00000
  O9 O 0.62295 0.87295 0.75000 1.00000
  O10 O 0.37705 0.12705 0.25000 1.00000
  O11 O 0.90699 0.15699 0.75000 1.00000
  O12 O 0.09301 0.84301 0.25000 1.00000
  O13 O 0.34111 0.59111 0.75000 1.00000
  O14 O 0.65889 0.40889 0.25000 1.00000
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