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Th4FeHS2

Alexandria ALEX

Alex-ID: agm007477083 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Th4FeHS2
Alex-ID
agm007477083
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
180.43
ų
Cell a
3.9186
Å
Cell b
6.6010
Å
Cell c
7.2934
Å
α angle
73.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4FeHS2
Th
4.00 · 50.0%
Fe
1.00 · 12.5%
H
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-1.0815
eV/atom
Corrected total energy
-58.2991
eV
Raw total energy
-56.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2972
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Th2Fe2S ThH2 Th7Fe3 ThS

Computed at

2024-03-16 23:15:39.854062

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: agm007477083).

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 agm007477083
data_agm007477083
_cell_length_a     3.91864
_cell_length_b     6.60095
_cell_length_c     7.29342
_cell_angle_alpha  73.02225
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.43498
_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
  Th1 Th 0.50000 0.75037 0.26730 1.00000
  Th2 Th 0.50000 0.24963 0.73270 1.00000
  Th3 Th 0.00000 0.75367 0.72523 1.00000
  Th4 Th 0.00000 0.24633 0.27477 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
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