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Ho11Er5O24

Alexandria ALEX

Alex-ID: agm008605950 · Space group: P1 (#1)

Basic Information

Formula
Ho11Er5O24
Alex-ID
agm008605950
Elements
3
Sites
40
Space group
P1 (#1)
Crystal system
triclinic
Volume
593.92
ų
Cell a
9.1704
Å
Cell b
9.1703
Å
Cell c
9.1704
Å
α angle
109.45
°
β angle
109.47
°
γ angle
109.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho11Er5O24
Ho
11.00 · 27.5%
Er
5.00 · 12.5%
O
24.00 · 60.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-4.0447
eV/atom
Corrected total energy
-353.9624
eV
Raw total energy
-337.1074
eV

Electronic Structure

Indirect band gap
3.9729
eV
Direct band gap
3.9795
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B11C24_8_spg1

Decomposition

Ho11Er5O24

Computed at

2025-01-28 11:32:12

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: agm008605950).

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 agm008605950
data_agm008605950
_cell_length_a     9.17036
_cell_length_b     9.17033
_cell_length_c     9.17042
_cell_angle_alpha  109.45043
_cell_angle_beta   109.46906
_cell_angle_gamma  109.45866
_cell_volume       593.92141
_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
  Ho1 Ho 0.75008 0.78272 0.03273 1.00000
  Ho2 Ho 0.49928 0.99980 0.99966 1.00000
  Ho3 Ho 0.03306 0.24992 0.28243 1.00000
  Ho4 Ho 0.21763 0.46728 0.75031 1.00000
  Ho5 Ho 0.71749 0.96750 0.74975 1.00000
  Ho6 Ho 0.00053 0.99994 0.50036 1.00000
  Ho7 Ho 0.25008 0.71773 0.46710 1.00000
  Ho8 Ho 0.00002 0.50040 0.99993 1.00000
  Ho9 Ho 0.74973 0.28244 0.53261 1.00000
  Ho10 Ho 0.50017 0.49986 0.49975 1.00000
  Ho11 Ho 0.78207 0.53253 0.24994 1.00000
  Er1 Er 0.46690 0.74993 0.21691 1.00000
  Er2 Er 0.28296 0.03276 0.24979 1.00000
  Er3 Er 0.53252 0.24997 0.78276 1.00000
  Er4 Er 0.96745 0.75025 0.71761 1.00000
  Er5 Er 0.25003 0.21697 0.96721 1.00000
  O1 O 0.27237 0.51178 0.54287 1.00000
  O2 O 0.46853 0.72923 0.95785 1.00000
  O3 O 0.72861 0.76088 0.27223 1.00000
  O4 O 0.22812 0.95699 0.96853 1.00000
  O5 O 0.01184 0.54365 0.77196 1.00000
  O6 O 0.51157 0.73970 0.46780 1.00000
  O7 O 0.22855 0.77150 0.23898 1.00000
  O8 O 0.03226 0.98816 0.26040 1.00000
  O9 O 0.74028 0.72813 0.77073 1.00000
  O10 O 0.95736 0.22784 0.48844 1.00000
  O11 O 0.24023 0.46847 0.01241 1.00000
  O12 O 0.45712 0.96957 0.72891 1.00000
  O13 O 0.75915 0.53038 0.98765 1.00000
  O14 O 0.04259 0.77163 0.51232 1.00000
  O15 O 0.54199 0.03076 0.27067 1.00000
  O16 O 0.26101 0.27125 0.22850 1.00000
  O17 O 0.77167 0.22961 0.76075 1.00000
  O18 O 0.96964 0.01188 0.74043 1.00000
  O19 O 0.98851 0.45746 0.22800 1.00000
  O20 O 0.48736 0.25934 0.53122 1.00000
  O21 O 0.27161 0.23943 0.72896 1.00000
  O22 O 0.77067 0.04282 0.03121 1.00000
  O23 O 0.72855 0.48889 0.45793 1.00000
  O24 O 0.53041 0.27066 0.04239 1.00000
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