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Na4HoEr3O8

Alexandria ALEX

Alex-ID: agm045347737 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na4HoEr3O8
Alex-ID
agm045347737
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
222.20
ų
Cell a
6.8113
Å
Cell b
6.8113
Å
Cell c
6.8113
Å
α angle
59.75
°
β angle
59.75
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4HoEr3O8
Na
4.00 · 25.0%
Ho
1.00 · 6.3%
Er
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-3.1876
eV/atom
Corrected total energy
-114.2101
eV
Raw total energy
-108.5917
eV

Electronic Structure

Indirect band gap
4.0729
eV
Direct band gap
4.0729
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaHoO2 NaErO2

Computed at

2025-01-06 19:41:41

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: agm045347737).

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 agm045347737
data_agm045347737
_cell_length_a     6.81128
_cell_length_b     6.81128
_cell_length_c     6.81128
_cell_angle_alpha  59.75454
_cell_angle_beta   59.75454
_cell_angle_gamma  59.75454
_cell_volume       222.19972
_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 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  O1 O 0.73713 0.23544 0.73713 1.00000
  O2 O 0.73713 0.73713 0.23544 1.00000
  O3 O 0.76354 0.76354 0.76354 1.00000
  O4 O 0.23544 0.73713 0.73713 1.00000
  O5 O 0.76456 0.26287 0.26287 1.00000
  O6 O 0.23646 0.23646 0.23646 1.00000
  O7 O 0.26287 0.26287 0.76456 1.00000
  O8 O 0.26287 0.76456 0.26287 1.00000
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