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Y3Ho6O17

Alexandria ALEX

Alex-ID: agm008456244 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Y3Ho6O17
Alex-ID
agm008456244
Elements
3
Sites
26
Space group
C2 (#5)
Crystal system
monoclinic
Volume
357.78
ų
Cell a
6.3198
Å
Cell b
6.3198
Å
Cell c
11.4381
Å
α angle
80.05
°
β angle
80.05
°
γ angle
52.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ho6O17
Y
3.00 · 11.5%
Ho
6.00 · 23.1%
O
17.00 · 65.4%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-3.4777
eV/atom
Corrected total energy
-221.5702
eV
Raw total energy
-209.6313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0751
eV
DOS at Fermi level
6.4618
Total magnetisation
0.6666
μB

Additional Information

Prototype ID

A3B6C17_2_spg5

Decomposition

Y5Ho11O24 HoO2 YO2

Computed at

2024-06-24 11:30:28.167197

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: agm008456244).

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 agm008456244
data_agm008456244
_cell_length_a     6.31976
_cell_length_b     6.31976
_cell_length_c     11.43808
_cell_angle_alpha  80.05345
_cell_angle_beta   80.05345
_cell_angle_gamma  52.95708
_cell_volume       357.78025
_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
  Y1 Y 0.33392 0.00127 0.24672 1.00000
  Y2 Y 0.66807 0.33193 0.50000 1.00000
  Y3 Y 0.99873 0.66608 0.75328 1.00000
  Ho1 Ho 0.30917 0.96892 0.64222 1.00000
  Ho2 Ho 0.33516 0.05367 0.93267 1.00000
  Ho3 Ho 0.65252 0.32552 0.19034 1.00000
  Ho4 Ho 0.03108 0.69083 0.35778 1.00000
  Ho5 Ho 0.67448 0.34748 0.80966 1.00000
  Ho6 Ho 0.94633 0.66484 0.06733 1.00000
  O1 O 0.03915 0.23461 0.09203 1.00000
  O2 O 0.43585 0.60223 0.34087 1.00000
  O3 O 0.15651 0.25177 0.45822 1.00000
  O4 O 0.65428 0.74241 0.47595 1.00000
  O5 O 0.74823 0.84349 0.54178 1.00000
  O6 O 0.39777 0.56415 0.65913 1.00000
  O7 O 0.08494 0.26225 0.77607 1.00000
  O8 O 0.57520 0.75911 0.79434 1.00000
  O9 O 0.76539 0.96085 0.90797 1.00000
  O10 O 0.90503 0.09497 0.00000 1.00000
  O11 O 0.54439 0.73712 0.09118 1.00000
  O12 O 0.73775 0.91506 0.22393 1.00000
  O13 O 0.24089 0.42480 0.20566 1.00000
  O14 O 0.93042 0.10239 0.34119 1.00000
  O15 O 0.25759 0.34572 0.52405 1.00000
  O16 O 0.89761 0.06958 0.65881 1.00000
  O17 O 0.26288 0.45561 0.90882 1.00000
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