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Na3Y2HoO6

Alexandria ALEX

Alex-ID: agm044040935 · Space group: C2/m (#12)

Basic Information

Formula
Na3Y2HoO6
Alex-ID
agm044040935
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.27
ų
Cell a
7.6550
Å
Cell b
7.6550
Å
Cell c
6.8456
Å
α angle
77.14
°
β angle
77.14
°
γ angle
25.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Y2HoO6
Na
3.00 · 25.0%
Y
2.00 · 16.7%
Ho
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-3.1433
eV/atom
Corrected total energy
-88.9310
eV
Raw total energy
-84.7172
eV

Electronic Structure

Indirect band gap
4.1393
eV
Direct band gap
4.1393
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_329_spg12

Decomposition

NaYO2 NaHoO2

Computed at

2024-11-08 13:00:32.925973

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: agm044040935).

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 agm044040935
data_agm044040935
_cell_length_a     7.65496
_cell_length_b     7.65496
_cell_length_c     6.84562
_cell_angle_alpha  77.13775
_cell_angle_beta   77.13775
_cell_angle_gamma  25.84798
_cell_volume       170.26950
_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 0.50000 0.50000 0.00000 1.00000
  Na2 Na 0.83409 0.83409 0.33295 1.00000
  Na3 Na 0.16591 0.16591 0.66705 1.00000
  Y1 Y 0.83341 0.83341 0.83250 1.00000
  Y2 Y 0.16659 0.16659 0.16750 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  O1 O 0.34274 0.34274 0.60331 1.00000
  O2 O 0.67499 0.67499 0.93810 1.00000
  O3 O 0.65726 0.65726 0.39669 1.00000
  O4 O 0.00822 0.00822 0.27350 1.00000
  O5 O 0.99178 0.99178 0.72650 1.00000
  O6 O 0.32501 0.32501 0.06190 1.00000
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