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Ho3Mo(ClO3)2

Alexandria ALEX

Alex-ID: agm004662012 · Space group: C2/m (#12)

Basic Information

Formula
Ho3Mo(ClO3)2
Alex-ID
agm004662012
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.21
ų
Cell a
5.4706
Å
Cell b
6.5347
Å
Cell c
6.5907
Å
α angle
119.72
°
β angle
80.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Mo(ClO3)2
Ho
3.00 · 25.0%
Mo
1.00 · 8.3%
Cl
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3657
eV/atom
Formation energy
-2.9001
eV/atom
Corrected total energy
-91.6249
eV
Raw total energy
-83.8802
eV

Electronic Structure

Indirect band gap
1.3938
eV
Direct band gap
1.6792
eV
DOS at Fermi level
-0.0001
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C3D6_216_spg12

Decomposition

HoMoO4 HoClO

Computed at

2022-06-28 09:45:30.220781

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: agm004662012).

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 agm004662012
data_agm004662012
_cell_length_a     5.47058
_cell_length_b     6.53473
_cell_length_c     6.59071
_cell_angle_alpha  119.71941
_cell_angle_beta   80.91803
_cell_angle_gamma  90.00000
_cell_volume       201.21018
_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 0.00000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.14996 0.70631 0.41262 1.00000
  Cl2 Cl 0.85004 0.29369 0.58738 1.00000
  O1 O 0.70296 0.30035 0.11906 1.00000
  O2 O 0.29704 0.69965 0.88094 1.00000
  O3 O 0.66788 0.83167 0.66333 1.00000
  O4 O 0.33212 0.16833 0.33667 1.00000
  O5 O 0.29704 0.18129 0.88094 1.00000
  O6 O 0.70296 0.81871 0.11906 1.00000
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