Nb4CoS8

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1094100 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Nb4CoS8

MP-ID

mp-1094100

Elements

Sites

Density

4.8665

g/cm³

Volume

468.89

Å³

Cell a

6.7156

Cell b

6.7156

Cell c

12.0053

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
14.76	6.0027	100.0	(0,0,0,2)
15.23	5.8159	8.0	(1,0,-1,0)
15.23	5.8159	4.0	(1,-1,0,0)
21.27	4.1769	5.2	(1,0,-1,-2)
21.27	4.1769	3.5	(1,-1,0,2)
21.27	4.1769	1.7	(1,0,-1,2)
26.55	3.3578	1.1	(1,1,-2,0)
26.55	3.3578	2.2	(2,-1,-1,0)
29.77	3.0013	6.3	(0,0,0,4)
30.50	2.9305	1.6	(1,-2,1,2)
30.50	2.9305	1.6	(2,-1,-1,2)
30.75	2.9079	35.1	(2,0,-2,0)
30.75	2.9079	17.5	(2,-2,0,0)
31.66	2.8262	8.5	(2,0,-2,-1)
31.66	2.8262	17.0	(2,0,-2,1)
33.60	2.6671	1.1	(1,-1,0,-4)
33.60	2.6671	1.1	(1,0,-1,4)
34.26	2.6170	29.4	(2,0,-2,-2)
34.26	2.6170	14.7	(2,-2,0,-2)
34.26	2.6170	29.4	(2,-2,0,2)
34.26	2.6170	14.7	(2,0,-2,2)
38.26	2.3524	6.1	(2,0,-2,-3)
38.26	2.3524	3.1	(2,-2,0,-3)
38.26	2.3524	9.2	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-1.31345

eV/atom

Energy/atom

-7.51636

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7299

eV/atom

Volume/atom

18.03

Å³

c/a Ratio

1.7877

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3448

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009270

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.3185

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.606%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4549

smaller = more stable mixing

VEC

5.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-27.376

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoblg aaadwmwj aaaetdam aaafjdgt aaagayyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1094100

Reference Citation

The crystal structure and related material properties of Nb4CoS8 were obtained from the Materials Project database (MP-ID: mp-1094100, 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_Nb4CoS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71556378
_cell_length_b   6.71556389
_cell_length_c   12.00529236
_cell_angle_alpha   90.00000634
_cell_angle_beta   90.00004694
_cell_angle_gamma   119.99998776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb4CoS8
_chemical_formula_sum   'Nb8 Co2 S16'
_cell_volume   468.88721335
_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
  Nb  Nb0  1  0.01267063  0.50633480  0.24998215  1.0
  Nb  Nb1  1  0.98732606  0.49366278  0.75001403  1.0
  Nb  Nb2  1  0.49366532  0.50633550  0.24998211  1.0
  Nb  Nb3  1  0.50633700  0.49366426  0.75001432  1.0
  Nb  Nb4  1  0.49366452  0.98732964  0.24998208  1.0
  Nb  Nb5  1  0.50633628  0.01267312  0.75001450  1.0
  Nb  Nb6  1  0.00000030  0.00000007  0.24998316  1.0
  Nb  Nb7  1  -0.00000002  0.00000012  0.75001820  1.0
  Co  Co8  1  0.00000040  0.00000029  0.99999820  1.0
  Co  Co9  1  0.00000025  -0.00000006  0.50000519  1.0
  S  S10  1  0.33339579  0.16669769  0.12048320  1.0
  S  S11  1  0.66659643  0.83329832  0.87955584  1.0
  S  S12  1  0.83330238  0.16669789  0.12048317  1.0
  S  S13  1  0.66659074  0.83329555  0.62046211  1.0
  S  S14  1  0.16670187  0.83329777  0.87955563  1.0
  S  S15  1  0.33340498  0.16670229  0.37950168  1.0
  S  S16  1  0.83330216  0.66660421  0.12048334  1.0
  S  S17  1  0.16670482  0.83329525  0.62046190  1.0
  S  S18  1  0.16670185  0.33340449  0.87955544  1.0
  S  S19  1  0.83329792  0.16670253  0.37950176  1.0
  S  S20  1  0.16670467  0.33340974  0.62046195  1.0
  S  S21  1  0.83329769  0.66659512  0.37950164  1.0
  S  S22  1  0.33333334  0.66666655  0.11659316  1.0
  S  S23  1  0.66666653  0.33333353  0.88344198  1.0
  S  S24  1  0.66666561  0.33333283  0.61657473  1.0
  S  S25  1  0.33333347  0.66666672  0.38338853  1.0

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