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Ho(MnS2)4

Alexandria ALEX

Alex-ID: agm006072425 · Space group: R-3m (#166)

Basic Information

Formula
Ho(MnS2)4
Alex-ID
agm006072425
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
260.95
ų
Cell a
6.8862
Å
Cell b
6.8862
Å
Cell c
7.4956
Å
α angle
62.65
°
β angle
62.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(MnS2)4
Ho
1.00 · 7.7%
Mn
4.00 · 30.8%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-1.2061
eV/atom
Corrected total energy
-89.9559
eV
Raw total energy
-84.6482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2520
Total magnetisation
11.8734
μB

Additional Information

Prototype ID

AB4C8_10_spg166

Decomposition

Mn5S8 Ho2S3 MnS2

Computed at

2023-09-03 11:05:55.626099

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: agm006072425).

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 agm006072425
data_agm006072425
_cell_length_a     6.88622
_cell_length_b     6.88622
_cell_length_c     7.49562
_cell_angle_alpha  62.65480
_cell_angle_beta   62.65480
_cell_angle_gamma  60.00000
_cell_volume       260.95363
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.50000 0.00000 0.00000 1.00000
  Mn4 Mn 0.00000 0.00000 0.00000 1.00000
  S1 S 0.72924 0.23933 0.79210 1.00000
  S2 S 0.76067 0.27076 0.20790 1.00000
  S3 S 0.27076 0.76067 0.20790 1.00000
  S4 S 0.76067 0.76067 0.20790 1.00000
  S5 S 0.73307 0.73307 0.80079 1.00000
  S6 S 0.26693 0.26693 0.19921 1.00000
  S7 S 0.23933 0.23933 0.79210 1.00000
  S8 S 0.23933 0.72924 0.79210 1.00000
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