Fe(MoS2)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-907483 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Fe(MoS2)2

MP-ID

mp-907483

Elements

Sites

Density

5.6813

g/cm³

Volume

439.58

Å³

Cell a

6.7568

Cell b

6.7568

Cell c

12.7246

α Angle

68.00

β Angle

68.00

γ Angle

56.75

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.39	5.7566	100.0	(0,0,2)
17.11	5.1824	61.1	(1,1,2)
27.08	3.2926	21.4	(1,1,-2)
28.26	3.1582	1.6	(1,1,4)
28.87	3.0931	9.4	(1,-1,1)
30.10	2.9694	25.7	(2,2,2)
31.07	2.8783	19.3	(0,0,4)
31.68	2.8247	66.1	(2,0,1)
34.62	2.5912	43.1	(2,2,4)
35.08	2.5579	84.7	(2,0,-1)
36.48	2.4628	24.5	(1,-1,3)
41.40	2.1808	4.6	(1,1,-4)
41.92	2.1553	10.5	(3,1,1)
42.46	2.1291	28.9	(3,1,3)
42.74	2.1156	26.8	(2,2,-2)
42.76	2.1146	7.3	(1,1,6)
43.08	2.0996	1.2	(2,-1,0)
44.45	2.0383	56.2	(2,0,-3)
44.85	2.0211	31.5	(2,2,6)
45.48	1.9945	82.4	(2,0,5)
46.17	1.9660	3.1	(3,3,2)
46.93	1.9362	16.3	(3,3,4)
47.25	1.9235	32.6	(3,1,-1)
47.30	1.9218	1.1	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-0.84897

eV/atom

Energy/atom

-7.52196

eV/atom

Energy above Hull

0.1819

eV/atom

Uncorrected Energy

-7.2345

eV/atom

Volume/atom

15.70

Å³

c/a Ratio

1.8832

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5918

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.6647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.877%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2814

smaller = more stable mixing

VEC

6.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.244

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaddokf aaadnnmk aaadsvga aaaetwyr aaafwyyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-907483

Reference Citation

The crystal structure and related material properties of Fe(MoS2)2 were obtained from the Materials Project database (MP-ID: mp-907483, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Fe(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75677096
_cell_length_b   6.75677096
_cell_length_c   12.72456590
_cell_angle_alpha   67.99655463
_cell_angle_beta   67.99655463
_cell_angle_gamma   56.75080649
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(MoS2)2
_chemical_formula_sum   'Fe4 Mo8 S16'
_cell_volume   439.57782248
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.62955200  0.87330300  0.74989700  1.0
  Fe  Fe1  1  0.87330300  0.62955200  0.24989700  1.0
  Fe  Fe2  1  0.37044800  0.12669700  0.25010300  1.0
  Fe  Fe3  1  0.12669700  0.37044800  0.75010300  1.0
  Mo  Mo4  1  0.99163800  0.20301100  0.01039400  1.0
  Mo  Mo5  1  0.20301100  0.99163800  0.51039400  1.0
  Mo  Mo6  1  0.03316900  0.78556900  0.99137600  1.0
  Mo  Mo7  1  0.79698900  0.00836200  0.48960600  1.0
  Mo  Mo8  1  0.55558900  0.27204300  0.99007600  1.0
  Mo  Mo9  1  0.27204300  0.55558900  0.49007600  1.0
  Mo  Mo10  1  0.46540200  0.72321300  0.01102300  1.0
  Mo  Mo11  1  0.72795700  0.44441100  0.50992400  1.0
  S  S12  1  0.92705800  0.15702300  0.85027300  1.0
  S  S13  1  0.15702300  0.92705800  0.35027300  1.0
  S  S14  1  0.09581000  0.83333000  0.15166300  1.0
  S  S15  1  0.84297700  0.07294200  0.64972700  1.0
  S  S16  1  0.12756000  0.35900800  0.11295200  1.0
  S  S17  1  0.35900800  0.12756000  0.61295200  1.0
  S  S18  1  0.89410600  0.63221300  0.88879700  1.0
  S  S19  1  0.64099200  0.87244000  0.38704800  1.0
  S  S20  1  0.61896900  0.86116800  0.11554800  1.0
  S  S21  1  0.86116800  0.61896900  0.61554800  1.0
  S  S22  1  0.40259300  0.13240400  0.88602500  1.0
  S  S23  1  0.13883200  0.38103100  0.38445200  1.0
  S  S24  1  0.41607600  0.65432000  0.85436600  1.0
  S  S25  1  0.65432000  0.41607600  0.35436600  1.0
  S  S26  1  0.60675000  0.33952300  0.14628400  1.0
  S  S27  1  0.34568000  0.58392400  0.64563400  1.0

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