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Dy2FePtO7

Alexandria ALEX

Alex-ID: agm021611264 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Dy2FePtO7
Alex-ID
agm021611264
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
262.35
ų
Cell a
7.1875
Å
Cell b
7.1875
Å
Cell c
7.1875
Å
α angle
119.70
°
β angle
120.40
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2FePtO7
Dy
4.00 · 18.2%
Fe
2.00 · 9.1%
Pt
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
-2.5151
eV/atom
Corrected total energy
-172.2638
eV
Raw total energy
-156.9658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1708
eV
DOS at Fermi level
3.9907
Total magnetisation
4.0106
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

DyO2 Dy2Pt2O7 Fe2O3

Computed at

2025-02-06 06:29:20

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: agm021611264).

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 agm021611264
data_agm021611264
_cell_length_a     7.18748
_cell_length_b     7.18748
_cell_length_c     7.18748
_cell_angle_alpha  119.69518
_cell_angle_beta   120.40211
_cell_angle_gamma  89.91685
_cell_volume       262.34560
_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 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  O1 O 0.34335 0.09335 0.25000 1.00000
  O2 O 0.92082 0.67082 0.25000 1.00000
  O3 O 0.33197 0.65938 0.24332 1.00000
  O4 O 0.91606 0.08865 0.25668 1.00000
  O5 O 0.33197 0.08865 0.67258 1.00000
  O6 O 0.91606 0.65938 0.82742 1.00000
  O7 O 0.65665 0.90665 0.75000 1.00000
  O8 O 0.07918 0.32918 0.75000 1.00000
  O9 O 0.66803 0.34062 0.75668 1.00000
  O10 O 0.08394 0.91135 0.74332 1.00000
  O11 O 0.66803 0.91135 0.32742 1.00000
  O12 O 0.08394 0.34062 0.17258 1.00000
  O13 O 0.37518 0.62518 0.75000 1.00000
  O14 O 0.62482 0.37482 0.25000 1.00000
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