Na(Nb3S4)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296887 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Na(Nb3S4)4

MP-ID

mp-3296887

Elements

Sites

Density

4.9488

g/cm³

Volume

553.95

Å³

Cell a

6.7915

Cell b

9.7066

Cell c

10.2807

α Angle

118.18

β Angle

109.27

γ Angle

90.01

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
10.52	8.4061	99.9	(0,1,-1)
10.53	8.4047	99.9	(0,1,0)
10.53	8.4031	100.0	(0,0,1)
18.28	4.8533	3.7	(0,2,-1)
18.28	4.8524	3.7	(0,1,-2)
18.29	4.8516	3.6	(0,1,1)
21.14	4.2030	15.5	(0,2,-2)
21.14	4.2024	15.4	(0,2,0)
21.15	4.2015	15.5	(0,0,2)
28.08	3.1773	12.6	(0,3,-2)
28.09	3.1771	11.1	(0,3,-1)
28.09	3.1769	11.0	(0,2,-3)
28.09	3.1764	12.5	(0,1,-3)
28.09	3.1763	12.4	(0,2,1)
28.10	3.1760	11.0	(0,1,2)
28.34	3.1489	13.6	(2,-1,0)
28.34	3.1487	10.8	(2,0,0)
28.35	3.1485	10.9	(2,-1,-1)
28.35	3.1484	13.6	(2,1,-1)
28.35	3.1482	10.8	(2,1,-2)
28.35	3.1481	13.6	(2,0,-2)
31.94	2.8020	1.1	(0,3,-3)
31.94	2.8016	1.1	(0,3,0)
31.95	2.8010	1.1	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.25911

eV/atom

Energy/atom

-16.04938

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0494

eV/atom

Volume/atom

19.10

Å³

c/a Ratio

1.5138

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8094

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7290

J/mol·K

Ω Parameter

0.2180

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.409%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5267

smaller = more stable mixing

VEC

5.414

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-42.132

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7367

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.598

Family

S-rich Multi-Component

Matrix Element

S · 0.552

Related Tasks

Related computation task IDs (1)

aaahfpbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296887

Reference Citation

The crystal structure and related material properties of Na(Nb3S4)4 were obtained from the Materials Project database (MP-ID: mp-3296887, 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_Na(Nb3S4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.79146640
_cell_length_b   9.70660470
_cell_length_c   10.28066149
_cell_angle_alpha   118.17526245
_cell_angle_beta   109.26912051
_cell_angle_gamma   90.01140586
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na(Nb3S4)4
_chemical_formula_sum   'Na1 Nb12 S16'
_cell_volume   553.94834458
_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
  Nb  Nb1  1  0.67746347  0.62506739  0.11054002  1.0
  Nb  Nb2  1  0.18223289  0.62367435  0.10889198  1.0
  Nb  Nb3  1  0.88283320  0.89070293  0.51525528  1.0
  Nb  Nb4  1  0.38171208  0.88973050  0.51376138  1.0
  Nb  Nb5  1  0.80840000  0.48532535  0.37595371  1.0
  Nb  Nb6  1  0.31708531  0.48516619  0.37549839  1.0
  Nb  Nb7  1  0.81776711  0.37632565  0.89110802  1.0
  Nb  Nb8  1  0.32253653  0.37493261  0.88945998  1.0
  Nb  Nb9  1  0.61828792  0.11026950  0.48623862  1.0
  Nb  Nb10  1  0.11716680  0.10929707  0.48474472  1.0
  Nb  Nb11  1  0.68291469  0.51483381  0.62450161  1.0
  Nb  Nb12  1  0.19160000  0.51467465  0.62404629  1.0
  S  S13  1  0.26865494  0.94227272  0.28547590  1.0
  S  S14  1  0.76793503  0.94170557  0.28736820  1.0
  S  S15  1  0.45138649  0.71432861  0.65380891  1.0
  S  S16  1  0.95407386  0.71275272  0.65665818  1.0
  S  S17  1  0.15386561  0.34314749  0.05624766  1.0
  S  S18  1  0.65416187  0.34610125  0.05985450  1.0
  S  S19  1  0.23206497  0.05829443  0.71263180  1.0
  S  S20  1  0.73134506  0.05772728  0.71452410  1.0
  S  S21  1  0.04592614  0.28724728  0.34334182  1.0
  S  S22  1  0.54861351  0.28567139  0.34619109  1.0
  S  S23  1  0.34583813  0.65389875  0.94014550  1.0
  S  S24  1  0.84613439  0.65685251  0.94375234  1.0
  S  S25  1  0.45847281  0.33274836  0.66628421  1.0
  S  S26  1  0.95828209  0.33375704  0.66700165  1.0
  S  S27  1  0.04171791  0.66624296  0.33299835  1.0
  S  S28  1  0.54152719  0.66725164  0.33371579  1.0

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