Mn(NbS2)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-10199 · Space group: P6_322 (#182)

Materials Project API

Basic Information

Formula

Mn(NbS2)3

MP-ID

mp-10199

Elements

Sites

Density

4.7032

g/cm³

Volume

371.46

Å³

Cell a

5.8426

Cell b

5.8426

Cell c

12.5651

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_322

Point Group

622

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
14.10	6.2826	100.0	(0,0,0,2)
17.53	5.0599	1.7	(1,0,-1,0)
18.91	4.6936	8.5	(1,0,-1,1)
18.91	4.6936	4.3	(1,-1,0,1)
22.56	3.9407	2.0	(1,0,-1,2)
22.56	3.9407	1.0	(1,-1,0,2)
27.65	3.2264	4.3	(1,0,-1,3)
27.65	3.2264	1.1	(1,-1,0,3)
27.65	3.2264	1.1	(1,-1,0,-3)
28.41	3.1413	6.7	(0,0,0,4)
30.60	2.9213	16.7	(1,1,-2,0)
30.60	2.9213	33.4	(2,-1,-1,0)
31.44	2.8454	8.1	(1,1,-2,1)
31.44	2.8454	16.1	(2,-1,-1,1)
33.84	2.6490	11.4	(1,1,-2,-2)
33.84	2.6490	11.4	(1,1,-2,2)
33.84	2.6489	45.7	(2,-1,-1,2)
36.22	2.4802	1.7	(2,0,-2,1)
37.54	2.3961	4.5	(1,1,-2,3)
37.54	2.3961	9.1	(2,-1,-1,3)
41.71	2.1655	1.2	(2,0,-2,3)
42.25	2.1392	22.1	(1,1,-2,-4)
42.25	2.1392	22.1	(1,1,-2,4)
42.25	2.1392	22.1	(1,-2,1,4)

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Energy Properties

Formation Energy/atom

-1.36532

eV/atom

Energy/atom

-7.79435

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.9945

eV/atom

Volume/atom

18.57

Å³

c/a Ratio

2.1506

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.5310

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

0.2422

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4864

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-37.289

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadnnnz aaadrdhk aaaetnql aaafbowb aaagazbm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10199

Reference Citation

The crystal structure and related material properties of Mn(NbS2)3 were obtained from the Materials Project database (MP-ID: mp-10199, 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

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Raw CIF Data

# generated using pymatgen
data_Mn(NbS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.84261471
_cell_length_b   5.84261470
_cell_length_c   12.56513518
_cell_angle_alpha   90.00000157
_cell_angle_beta   89.99999970
_cell_angle_gamma   119.99980493
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(NbS2)3
_chemical_formula_sum   'Mn2 Nb6 S12'
_cell_volume   371.46093301
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.66666723  0.33333307  0.75003146  1.0
  Mn  Mn1  1  0.33333285  0.66666724  0.24996887  1.0
  Nb  Nb2  1  0.33333249  0.66666583  0.50118172  1.0
  Nb  Nb3  1  0.66666740  0.33333426  0.00114531  1.0
  Nb  Nb4  1  0.66666575  0.33333249  0.49884697  1.0
  Nb  Nb5  1  0.33333405  0.66666753  -0.00117608  1.0
  Nb  Nb6  1  -0.00000105  -0.00000104  0.50000600  1.0
  Nb  Nb7  1  0.00000093  0.00000108  -0.00000810  1.0
  S  S8  1  0.33285627  0.33091646  0.12448543  1.0
  S  S9  1  0.66908473  0.00194060  0.12448515  1.0
  S  S10  1  0.99806038  0.66714497  0.12448543  1.0
  S  S11  1  0.00193611  0.33284851  0.62450727  1.0
  S  S12  1  0.66714734  0.99807002  0.87551854  1.0
  S  S13  1  0.66715019  0.66908680  0.62450727  1.0
  S  S14  1  0.33091199  0.99806285  0.62450698  1.0
  S  S15  1  0.66909134  0.66714687  0.37548937  1.0
  S  S16  1  0.33285185  0.00194408  0.37548939  1.0
  S  S17  1  0.33092324  0.33285397  0.87551853  1.0
  S  S18  1  0.00193103  0.66907798  0.87551884  1.0
  S  S19  1  0.99805490  0.33090742  0.37548965  1.0

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