Mn(NbS2)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025312 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Mn(NbS2)2

MP-ID

mp-1025312

Elements

Sites

Density

4.7500

g/cm³

Volume

129.00

Å³

Cell a

3.2891

Cell b

3.2891

Cell c

13.7690

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

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
6.42	13.7690	22.3	(0,0,0,1)
12.86	6.8845	41.4	(0,0,0,2)
19.34	4.5897	53.4	(0,0,0,3)
25.88	3.4423	7.8	(0,0,0,4)
31.41	2.8485	19.8	(1,0,-1,0)
32.09	2.7894	100.0	(1,0,-1,1)
32.51	2.7538	4.0	(0,0,0,5)
34.06	2.6321	58.5	(1,0,-1,2)
37.15	2.4202	43.4	(1,0,-1,3)
39.26	2.2948	5.7	(0,0,0,6)
41.13	2.1945	38.3	(1,0,-1,4)
45.83	1.9799	42.8	(1,0,-1,5)
46.15	1.9670	6.8	(0,0,0,7)
51.11	1.7870	39.2	(1,0,-1,6)
51.11	1.7870	19.6	(1,-1,0,6)
53.22	1.7211	4.0	(0,0,0,8)
55.91	1.6446	14.9	(1,1,-2,0)
55.91	1.6446	29.8	(2,-1,-1,0)
56.89	1.6186	3.2	(1,0,-1,7)
57.63	1.5996	1.9	(1,1,-2,2)
57.63	1.5996	3.9	(2,-1,-1,2)
59.73	1.5482	4.4	(1,1,-2,3)
59.73	1.5482	8.8	(2,-1,-1,3)
60.52	1.5299	1.9	(0,0,0,9)

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Energy Properties

Formation Energy/atom

-0.87948

eV/atom

Energy/atom

-7.43865

eV/atom

Energy above Hull

0.4208

eV/atom

Uncorrected Energy

-7.1512

eV/atom

Volume/atom

18.43

Å³

c/a Ratio

4.1862

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5529

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019790

μB/Å³

Elastic Properties

K_VRH

21.110

GPa

G_VRH

9.018

GPa

Young's Modulus E

23.682

GPa

Poisson Ratio ν

0.313

Pugh Ratio K/G

2.341

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

-27.344

Lame λ

15.098

GPa

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

0.2506

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.063%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4935

smaller = more stable mixing

VEC

5.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.829

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadociz aaadvvbv aaadxskz aaaeqfac aaafbcoc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025312

Reference Citation

The crystal structure and related material properties of Mn(NbS2)2 were obtained from the Materials Project database (MP-ID: mp-1025312, 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_Mn(NbS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28912765
_cell_length_b   3.28912765
_cell_length_c   13.76900900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999296
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(NbS2)2
_chemical_formula_sum   'Mn1 Nb2 S4'
_cell_volume   129.00151288
_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
  Mn  Mn0  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.33333300  0.66666700  0.27545200  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.72454800  1.0
  S  S3  1  0.33333300  0.66666700  0.09883300  1.0
  S  S4  1  0.66666700  0.33333300  0.90116700  1.0
  S  S5  1  0.33333300  0.66666700  0.61374800  1.0
  S  S6  1  0.66666700  0.33333300  0.38625200  1.0

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