Ho2Mn(S2O7)2

Alexandria ALEX

Alex-ID: agm010697536 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ho2Mn(S2O7)2

Alex-ID

agm010697536

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

292.01

Å³

Cell a

5.1217

Cell b

7.6875

Cell c

8.3756

α angle

113.11

β angle

104.41

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho2Mn(S2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0382

eV/atom

Formation energy

-2.5760

eV/atom

Corrected total energy

-158.3482

Raw total energy

-144.1815

Electronic Structure

Indirect band gap

4.7644

Direct band gap

4.7886

DOS at Fermi level

0.0000

Total magnetisation

4.9822

μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

MnSO4 MnO Ho2(SO4)3 MnS2

Computed at

2024-07-12 02:14:12.210902

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: agm010697536).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010697536
data_agm010697536
_cell_length_a     5.12175
_cell_length_b     7.68754
_cell_length_c     8.37561
_cell_angle_alpha  113.10665
_cell_angle_beta   104.40668
_cell_angle_gamma  90.00464
_cell_volume       292.01127
_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 0.11205 0.25293 0.99302 1.00000
  Ho2 Ho 0.88795 0.74707 0.00698 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  S1 S 0.57787 0.27198 0.72159 1.00000
  S2 S 0.42213 0.72802 0.27841 1.00000
  S3 S 0.78719 0.24741 0.24721 1.00000
  S4 S 0.21281 0.75259 0.75279 1.00000
  O1 O 0.95933 0.40551 0.25292 1.00000
  O2 O 0.04067 0.59449 0.74708 1.00000
  O3 O 0.86784 0.21723 0.41400 1.00000
  O4 O 0.13216 0.78277 0.58600 1.00000
  O5 O 0.49706 0.27727 0.20631 1.00000
  O6 O 0.50294 0.72273 0.79369 1.00000
  O7 O 0.83299 0.07544 0.08891 1.00000
  O8 O 0.16701 0.92456 0.91109 1.00000
  O9 O 0.74169 0.42338 0.91065 1.00000
  O10 O 0.25831 0.57662 0.08935 1.00000
  O11 O 0.32626 0.19994 0.75979 1.00000
  O12 O 0.67374 0.80006 0.24021 1.00000
  O13 O 0.77009 0.11039 0.70656 1.00000
  O14 O 0.22991 0.88961 0.29344 1.00000

Get direct link