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NdDyZr2O7

Alexandria ALEX

Alex-ID: agm021884530 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NdDyZr2O7
Alex-ID
agm021884530
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
305.55
ų
Cell a
7.5610
Å
Cell b
7.5610
Å
Cell c
7.5610
Å
α angle
120.03
°
β angle
120.01
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDyZr2O7
Nd
2.00 · 9.1%
Dy
2.00 · 9.1%
Zr
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-3.8554
eV/atom
Corrected total energy
-207.1789
eV
Raw total energy
-197.3468
eV

Electronic Structure

Indirect band gap
2.9346
eV
Direct band gap
2.9346
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_350_spg1

Decomposition

Dy4Zr3O12 Nd2Zr2O7 ZrO2

Computed at

2024-12-09 07:16:37.404142

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: agm021884530).

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 agm021884530
data_agm021884530
_cell_length_a     7.56096
_cell_length_b     7.56096
_cell_length_c     7.56096
_cell_angle_alpha  120.03299
_cell_angle_beta   120.00653
_cell_angle_gamma  89.96578
_cell_volume       305.55258
_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
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.00000 0.00000 0.50000 1.00000
  O1 O 0.38327 0.63327 0.75000 1.00000
  O2 O 0.61673 0.36673 0.25000 1.00000
  O3 O 0.91174 0.66174 0.25000 1.00000
  O4 O 0.33745 0.08745 0.25000 1.00000
  O5 O 0.90888 0.08562 0.24729 1.00000
  O6 O 0.33834 0.66160 0.25271 1.00000
  O7 O 0.33834 0.08562 0.67674 1.00000
  O8 O 0.90888 0.66160 0.82326 1.00000
  O9 O 0.08826 0.33826 0.75000 1.00000
  O10 O 0.66255 0.91255 0.75000 1.00000
  O11 O 0.09112 0.91438 0.75271 1.00000
  O12 O 0.66166 0.33840 0.74729 1.00000
  O13 O 0.66166 0.91438 0.32326 1.00000
  O14 O 0.09112 0.33840 0.17674 1.00000
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