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Er(HO3)2

Alexandria ALEX

Alex-ID: agm007287965 · Space group: C2/c (#15)

Basic Information

Formula
Er(HO3)2
Alex-ID
agm007287965
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
253.08
ų
Cell a
6.6359
Å
Cell b
6.6359
Å
Cell c
6.3785
Å
α angle
74.60
°
β angle
74.60
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(HO3)2
Er
2.00 · 11.1%
H
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.7024
eV/atom
Corrected total energy
-112.2270
eV
Raw total energy
-103.7995
eV

Electronic Structure

Indirect band gap
0.5266
eV
Direct band gap
0.6417
eV
DOS at Fermi level
-0.4649
Total magnetisation
2.1123
μB

Additional Information

Prototype ID

AB2C6_3396_spg15

Decomposition

ErO5 H2O

Computed at

2024-09-13 18:59:24.013912

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: agm007287965).

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 agm007287965
data_agm007287965
_cell_length_a     6.63593
_cell_length_b     6.63593
_cell_length_c     6.37851
_cell_angle_alpha  74.60082
_cell_angle_beta   74.60082
_cell_angle_gamma  72.61120
_cell_volume       253.07536
_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
  Er1 Er 0.09687 0.90313 0.25000 1.00000
  Er2 Er 0.90313 0.09687 0.75000 1.00000
  H1 H 0.69972 0.87178 0.18178 1.00000
  H2 H 0.12822 0.30028 0.31822 1.00000
  H3 H 0.30028 0.12822 0.81822 1.00000
  H4 H 0.87178 0.69972 0.68178 1.00000
  O1 O 0.53111 0.36235 0.48686 1.00000
  O2 O 0.63765 0.46889 0.01314 1.00000
  O3 O 0.46889 0.63765 0.51314 1.00000
  O4 O 0.36235 0.53111 0.98686 1.00000
  O5 O 0.76930 0.45642 0.82232 1.00000
  O6 O 0.54358 0.23070 0.67768 1.00000
  O7 O 0.23070 0.54358 0.17768 1.00000
  O8 O 0.45642 0.76930 0.32232 1.00000
  O9 O 0.82259 0.93411 0.10120 1.00000
  O10 O 0.06589 0.17741 0.39880 1.00000
  O11 O 0.17741 0.06589 0.89880 1.00000
  O12 O 0.93411 0.82259 0.60120 1.00000
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