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Na2HoEr3(SbO6)2

Alexandria ALEX

Alex-ID: agm010716409 · Space group: P1 (#1)

Basic Information

Formula
Na2HoEr3(SbO6)2
Alex-ID
agm010716409
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
261.95
ų
Cell a
5.4549
Å
Cell b
5.7355
Å
Cell c
8.3765
Å
α angle
89.97
°
β angle
91.76
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2HoEr3(SbO6)2
Na
2.00 · 10.0%
Ho
1.00 · 5.0%
Er
3.00 · 15.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-3.0331
eV/atom
Corrected total energy
-149.3108
eV
Raw total energy
-140.8833
eV

Electronic Structure

Indirect band gap
3.5134
eV
Direct band gap
3.5654
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Na3SbO4 Er3SbO7 Ho3SbO7

Computed at

2024-05-27 19:41:00.795290

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: agm010716409).

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 agm010716409
data_agm010716409
_cell_length_a     5.45488
_cell_length_b     5.73552
_cell_length_c     8.37654
_cell_angle_alpha  89.97071
_cell_angle_beta   91.76151
_cell_angle_gamma  89.99698
_cell_volume       261.94923
_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 0.50067 0.00049 0.49904 1.00000
  Na2 Na 0.99912 0.50067 0.00138 1.00000
  Ho1 Ho 0.96808 0.94131 0.76029 1.00000
  Er1 Er 0.46617 0.55841 0.25969 1.00000
  Er2 Er 0.03278 0.05917 0.23934 1.00000
  Er3 Er 0.53373 0.44192 0.74054 1.00000
  Sb1 Sb 0.99946 0.49993 0.49953 1.00000
  Sb2 Sb 0.50060 0.00015 0.00046 1.00000
  O1 O 0.15982 0.59121 0.71135 1.00000
  O2 O 0.65815 0.90723 0.21276 1.00000
  O3 O 0.83975 0.40719 0.28779 1.00000
  O4 O 0.34439 0.09260 0.78763 1.00000
  O5 O 0.28640 0.31449 0.43662 1.00000
  O6 O 0.79010 0.18392 0.94037 1.00000
  O7 O 0.71146 0.68444 0.56194 1.00000
  O8 O 0.21110 0.81643 0.06099 1.00000
  O9 O 0.16981 0.77555 0.39692 1.00000
  O10 O 0.67015 0.72339 0.89874 1.00000
  O11 O 0.82875 0.22535 0.60274 1.00000
  O12 O 0.32945 0.27616 0.10187 1.00000
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