NaTc2(MoS2)4

高熵材料 HEA

MP-ID: mp-3295817 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

NaTc2(MoS2)4

MP-ID

mp-3295817

Elements

Sites

Density

5.0691

g/cm³

Volume

281.48

Å³

Cell a

6.5389

Cell b

6.5731

Cell c

6.5528

α Angle

90.64

β Angle

90.91

γ Angle

91.62

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

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
13.48	6.5701	100.0	(0,1,0)
13.52	6.5515	96.8	(0,0,1)
13.55	6.5354	97.4	(1,0,0)
18.88	4.7010	6.5	(1,-1,0)
19.02	4.6665	5.8	(0,1,-1)
19.02	4.6649	5.2	(1,0,-1)
19.24	4.6123	5.0	(0,1,1)
19.34	4.5898	5.6	(1,0,1)
19.43	4.5687	4.9	(1,1,0)
23.96	3.7137	8.8	(1,1,1)
30.10	2.9693	11.6	(1,-2,0)
30.35	2.9454	11.6	(0,1,-2)
30.37	2.9433	12.2	(2,0,-1)
33.16	2.7013	17.5	(1,-2,-1)
33.28	2.6918	1.6	(1,-1,-2)
33.34	2.6877	2.0	(2,-1,1)
33.39	2.6834	19.1	(1,-1,2)
33.55	2.6708	2.3	(1,2,-1)
33.62	2.6658	18.5	(2,1,-1)
33.98	2.6380	6.6	(1,1,2)
34.01	2.6363	7.0	(1,2,1)
34.12	2.6276	5.6	(2,1,1)
38.29	2.3505	5.7	(2,-2,0)
38.59	2.3333	4.3	(0,2,-2)

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Energy Properties

Formation Energy/atom

-0.92554

eV/atom

Energy/atom

-15.86246

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8625

eV/atom

Volume/atom

18.77

Å³

c/a Ratio

1.0021

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8923

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.4523

J/mol·K

Ω Parameter

0.8929

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.420%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4387

smaller = more stable mixing

VEC

5.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.059

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8201

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnmf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295817

Reference Citation

The crystal structure and related material properties of NaTc2(MoS2)4 were obtained from the Materials Project database (MP-ID: mp-3295817, 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_NaTc2(MoS2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53887101
_cell_length_b   6.57314144
_cell_length_c   6.55282026
_cell_angle_alpha   90.64281658
_cell_angle_beta   90.91146622
_cell_angle_gamma   91.62479791
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTc2(MoS2)4
_chemical_formula_sum   'Na1 Tc2 Mo4 S8'
_cell_volume   281.47821801
_cell_formula_units_Z   1
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
  Na  Na0  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc1  1  0.55860282  0.41485923  0.23882701  1.0
  Tc  Tc2  1  0.44139718  0.58514077  0.76117299  1.0
  Mo  Mo3  1  0.41316868  0.23177789  0.56150391  1.0
  Mo  Mo4  1  0.58683132  0.76822211  0.43849609  1.0
  Mo  Mo5  1  0.23222333  0.55459273  0.41207514  1.0
  Mo  Mo6  1  0.76777667  0.44540727  0.58792486  1.0
  S  S7  1  0.23819618  0.23389664  0.23974790  1.0
  S  S8  1  0.76180382  0.76610336  0.76025210  1.0
  S  S9  1  0.38595871  0.72414482  0.12249609  1.0
  S  S10  1  0.61404129  0.27585518  0.87750391  1.0
  S  S11  1  0.73038620  0.13007347  0.38360742  1.0
  S  S12  1  0.26961380  0.86992653  0.61639258  1.0
  S  S13  1  0.12661291  0.38088653  0.73222435  1.0
  S  S14  1  0.87338709  0.61911347  0.26777565  1.0

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