Navigation

HEAS Data Platform · Materials Science Database

FeRe2(MoS4)2

Alexandria ALEX

Alex-ID: agm005221645 · Space group: Imm2 (#44)

Basic Information

Formula
FeRe2(MoS4)2
Alex-ID
agm005221645
Elements
4
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
228.91
ų
Cell a
6.8671
Å
Cell b
6.8671
Å
Cell c
6.8671
Å
α angle
120.34
°
β angle
119.70
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRe2(MoS4)2
Fe
1.00 · 7.7%
Re
2.00 · 15.4%
Mo
2.00 · 15.4%
S
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0883
eV/atom
Formation energy
-1.0005
eV/atom
Corrected total energy
-101.0475
eV
Raw total energy
-95.7398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
6.4872
Total magnetisation
4.0063
μB

Additional Information

Prototype ID

AB2C2D8_17_spg44

Decomposition

FeS ReS2 Re MoS2

Computed at

2023-05-06 14:37:01.812412

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: agm005221645).

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 agm005221645
data_agm005221645
_cell_length_a     6.86708
_cell_length_b     6.86708
_cell_length_c     6.86708
_cell_angle_alpha  120.34373
_cell_angle_beta   119.69537
_cell_angle_gamma  89.96706
_cell_volume       228.90501
_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
  Fe1 Fe 0.00032 0.00032 0.00000 1.00000
  Re1 Re 0.39598 0.60292 0.20694 1.00000
  Re2 Re 0.39598 0.18904 0.79306 1.00000
  Mo1 Mo 0.39681 0.60192 0.79489 1.00000
  Mo2 Mo 0.80703 0.60192 0.20511 1.00000
  S1 S 0.63042 0.36399 0.26643 1.00000
  S2 S 0.09756 0.36399 0.73357 1.00000
  S3 S 0.63303 0.36236 0.72933 1.00000
  S4 S 0.63303 0.90371 0.27067 1.00000
  S5 S 0.14208 0.86650 0.27559 1.00000
  S6 S 0.59091 0.86650 0.72441 1.00000
  S7 S 0.13842 0.87040 0.73198 1.00000
  S8 S 0.13842 0.40644 0.26802 1.00000
Get direct link