Navigation

HEAS Data Platform · Materials Science Database

Hf4Mg(CS2)2

Alexandria ALEX

Alex-ID: agm020103404 · Space group: P2/m (#10)

Basic Information

Formula
Hf4Mg(CS2)2
Alex-ID
agm020103404
Elements
4
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
185.80
ų
Cell a
3.4431
Å
Cell b
5.9307
Å
Cell c
9.2937
Å
α angle
78.26
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Mg(CS2)2
Hf
4.00 · 36.4%
Mg
1.00 · 9.1%
C
2.00 · 18.2%
S
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-1.6023
eV/atom
Corrected total energy
-93.9917
eV
Raw total energy
-91.3379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1048
eV
DOS at Fermi level
2.1698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_10_spg10

Decomposition

HfS2 Hf2CS MgS C

Computed at

2024-11-06 23:34:52.287424

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: agm020103404).

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 agm020103404
data_agm020103404
_cell_length_a     3.44308
_cell_length_b     5.93069
_cell_length_c     9.29369
_cell_angle_alpha  78.25579
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.80279
_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 0.37455 0.36130 1.00000
  Hf2 Hf 0.00000 0.87958 0.36407 1.00000
  Hf3 Hf 0.50000 0.62545 0.63870 1.00000
  Hf4 Hf 0.00000 0.12042 0.63593 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  C1 C 0.00000 0.50000 0.50000 1.00000
  C2 C 0.50000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.23098 0.82199 1.00000
  S2 S 0.00000 0.73025 0.81848 1.00000
  S3 S 0.50000 0.76902 0.17801 1.00000
  S4 S 0.00000 0.26975 0.18152 1.00000
Get direct link