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Hf2MnS4

Alexandria ALEX

Alex-ID: agm006050331 · Space group: Fd-3m (#227)

Basic Information

Formula
Hf2MnS4
Alex-ID
agm006050331
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
287.05
ų
Cell a
7.4031
Å
Cell b
7.4031
Å
Cell c
7.4073
Å
α angle
59.98
°
β angle
59.98
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2MnS4
Hf
4.00 · 28.6%
Mn
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-1.6358
eV/atom
Corrected total energy
-114.0732
eV
Raw total energy
-108.7656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
6.5678
Total magnetisation
8.2209
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

HfS2 Mn

Computed at

2023-10-16 06:14:00

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: agm006050331).

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 agm006050331
data_agm006050331
_cell_length_a     7.40307
_cell_length_b     7.40307
_cell_length_c     7.40726
_cell_angle_alpha  59.98305
_cell_angle_beta   59.98309
_cell_angle_gamma  89.94236
_cell_volume       287.05340
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.00000 0.50000 1.00000
  Hf3 Hf 0.00000 0.00000 0.00000 1.00000
  Hf4 Hf 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.87493 0.62507 0.75000 1.00000
  Mn2 Mn 0.12507 0.37493 0.25000 1.00000
  S1 S 0.25443 0.76224 0.99159 1.00000
  S2 S 0.74557 0.23776 0.00841 1.00000
  S3 S 0.26224 0.75443 0.49159 1.00000
  S4 S 0.25393 0.24607 0.50838 1.00000
  S5 S 0.25393 0.24606 0.99162 1.00000
  S6 S 0.74606 0.75393 0.49162 1.00000
  S7 S 0.73776 0.24557 0.50841 1.00000
  S8 S 0.74607 0.75393 0.00838 1.00000
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