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NaDy2AuO5

Alexandria ALEX

Alex-ID: agm005145442 · Space group: P4/mbm (#127)

Basic Information

Formula
NaDy2AuO5
Alex-ID
agm005145442
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
251.95
ų
Cell a
5.8950
Å
Cell b
6.5376
Å
Cell c
6.5376
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy2AuO5
Na
2.00 · 11.1%
Dy
4.00 · 22.2%
Au
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1074
eV/atom
Formation energy
-2.6149
eV/atom
Corrected total energy
-124.2585
eV
Raw total energy
-117.2356
eV

Electronic Structure

Indirect band gap
1.2667
eV
Direct band gap
1.4008
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

NaAuO2 Dy2O3

Computed at

2023-01-17 13:57:38.450399

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: agm005145442).

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 agm005145442
data_agm005145442
_cell_length_a     5.89497
_cell_length_b     6.53763
_cell_length_c     6.53763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.95455
_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
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.67710 0.17710 1.00000
  Dy2 Dy 0.50000 0.17710 0.32290 1.00000
  Dy3 Dy 0.50000 0.82290 0.67710 1.00000
  Dy4 Dy 0.50000 0.32290 0.82290 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.26101 0.13774 0.63774 1.00000
  O4 O 0.26101 0.86226 0.36226 1.00000
  O5 O 0.26101 0.36226 0.13774 1.00000
  O6 O 0.26101 0.63774 0.86226 1.00000
  O7 O 0.73899 0.13774 0.63774 1.00000
  O8 O 0.73899 0.63774 0.86226 1.00000
  O9 O 0.73899 0.86226 0.36226 1.00000
  O10 O 0.73899 0.36226 0.13774 1.00000
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