Ho2Mn(Se2O7)2

Alexandria ALEX

Alex-ID: agm010697609 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Ho2Mn(Se2O7)2

Alex-ID

agm010697609

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

315.87

Å³

Cell a

5.3521

Cell b

7.8123

Cell c

8.5457

α angle

113.43

β angle

104.13

γ angle

90.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ho2Mn(Se2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0193

eV/atom

Formation energy

-2.0395

eV/atom

Corrected total energy

-144.5341

Raw total energy

-133.0211

Electronic Structure

Indirect band gap

2.9948

Direct band gap

3.0056

DOS at Fermi level

0.0000

Total magnetisation

5.0000

μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

Mn3Se3O10 Ho2Se3O10 Ho2(SeO4)3

Computed at

2025-01-26 23:59:59

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: agm010697609).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010697609
data_agm010697609
_cell_length_a     5.35209
_cell_length_b     7.81231
_cell_length_c     8.54572
_cell_angle_alpha  113.42860
_cell_angle_beta   104.13218
_cell_angle_gamma  90.24345
_cell_volume       315.86610
_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 0.10390 0.25307 0.98195 1.00000
  Ho2 Ho 0.89610 0.74693 0.01805 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.57378 0.27541 0.71106 1.00000
  Se2 Se 0.42622 0.72459 0.28894 1.00000
  Se3 Se 0.77740 0.25285 0.24688 1.00000
  Se4 Se 0.22260 0.74715 0.75312 1.00000
  O1 O 0.98038 0.41660 0.24947 1.00000
  O2 O 0.01962 0.58340 0.75053 1.00000
  O3 O 0.85633 0.22209 0.43292 1.00000
  O4 O 0.14367 0.77791 0.56708 1.00000
  O5 O 0.47208 0.30229 0.20802 1.00000
  O6 O 0.52792 0.69771 0.79198 1.00000
  O7 O 0.81986 0.06420 0.07030 1.00000
  O8 O 0.18014 0.93580 0.92970 1.00000
  O9 O 0.75355 0.42705 0.92205 1.00000
  O10 O 0.24645 0.57295 0.07795 1.00000
  O11 O 0.30783 0.19334 0.75458 1.00000
  O12 O 0.69217 0.80666 0.24542 1.00000
  O13 O 0.77786 0.09850 0.69988 1.00000
  O14 O 0.22214 0.90150 0.30012 1.00000

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