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Hf3MnS6

Alexandria ALEX

Alex-ID: agm003572271 · Space group: R-3 (#148)

Basic Information

Formula
Hf3MnS6
Alex-ID
agm003572271
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
404.65
ų
Cell a
7.3982
Å
Cell b
7.3982
Å
Cell c
7.3982
Å
α angle
88.76
°
β angle
88.76
°
γ angle
88.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3MnS6
Hf
6.00 · 30.0%
Mn
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2119
eV/atom
Formation energy
-1.6112
eV/atom
Corrected total energy
-159.8136
eV
Raw total energy
-151.8521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2300
Total magnetisation
8.4862
μB

Additional Information

Prototype ID

AB3C6_286_spg148

Decomposition

HfS2 Mn

Computed at

2022-04-02 06:45:15.374485

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: agm003572271).

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 agm003572271
data_agm003572271
_cell_length_a     7.39823
_cell_length_b     7.39823
_cell_length_c     7.39823
_cell_angle_alpha  88.75820
_cell_angle_beta   88.75820
_cell_angle_gamma  88.75820
_cell_volume       404.65179
_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
  Hf1 Hf 0.41573 0.92466 0.78087 1.00000
  Hf2 Hf 0.92466 0.78087 0.41573 1.00000
  Hf3 Hf 0.21913 0.58427 0.07534 1.00000
  Hf4 Hf 0.78087 0.41573 0.92466 1.00000
  Hf5 Hf 0.07534 0.21913 0.58427 1.00000
  Hf6 Hf 0.58427 0.07534 0.21913 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  S1 S 0.30912 0.91511 0.11358 1.00000
  S2 S 0.08489 0.88642 0.69088 1.00000
  S3 S 0.59372 0.82189 0.46513 1.00000
  S4 S 0.88642 0.69088 0.08489 1.00000
  S5 S 0.46513 0.59372 0.82189 1.00000
  S6 S 0.17811 0.53487 0.40628 1.00000
  S7 S 0.82189 0.46513 0.59372 1.00000
  S8 S 0.53487 0.40628 0.17811 1.00000
  S9 S 0.11358 0.30912 0.91511 1.00000
  S10 S 0.40628 0.17811 0.53487 1.00000
  S11 S 0.91511 0.11358 0.30912 1.00000
  S12 S 0.69088 0.08489 0.88642 1.00000
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