Nb2CS

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9988 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Nb2CS

MP-ID

mp-9988

Elements

Sites

Density

6.8092

g/cm³

Volume

112.13

Å³

Cell a

3.3436

Cell b

3.3436

Cell c

11.5809

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

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
15.30	5.7905	17.2	(0,0,0,2)
30.88	2.8956	40.4	(1,0,-1,0)
30.89	2.8952	11.5	(0,0,0,4)
31.86	2.8092	29.5	(1,0,-1,1)
38.88	2.3164	50.0	(1,-1,0,3)
38.88	2.3164	100.0	(1,0,-1,3)
44.24	2.0474	11.3	(1,0,-1,4)
47.08	1.9302	15.3	(0,0,0,6)
54.92	1.6718	39.6	(2,-1,-1,0)
57.37	1.6062	2.0	(2,-1,-1,2)
57.37	1.6062	1.0	(1,1,-2,2)
57.37	1.6061	16.0	(1,0,-1,6)
64.34	1.4478	4.8	(2,0,-2,0)
64.35	1.4478	9.0	(2,-1,-1,4)
64.91	1.4366	3.9	(2,0,-2,1)
64.91	1.4365	11.6	(1,0,-1,7)
69.32	1.3556	25.7	(2,0,-2,3)
73.07	1.2949	1.5	(2,0,-2,4)
75.19	1.2637	14.8	(2,-1,-1,6)
75.19	1.2637	7.4	(1,1,-2,6)
81.93	1.1759	11.6	(1,0,-1,9)
83.46	1.1582	5.3	(2,0,-2,6)
83.47	1.1581	1.8	(0,0,0,10)
89.56	1.0945	2.7	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-0.88409

eV/atom

Energy/atom

-9.27684

eV/atom

Energy above Hull

0.0247

eV/atom

Uncorrected Energy

-9.1511

eV/atom

Volume/atom

14.02

Å³

c/a Ratio

3.4636

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

194.217

GPa

G_VRH

100.032

GPa

Young's Modulus E

256.124

GPa

Poisson Ratio ν

0.280

Pugh Ratio K/G

1.942

Vickers Hardness Est.

10.614

GPa

Ductility

Brittle

Anisotropy

0.224

Lame λ

127.529

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3388

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.975%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4826

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-61.942

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.617

Family

Interstitial Alloy

Matrix Element

Nb · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2240

Homogeneous Poisson ν

0.2800

Debye Temperature

527.2

Sound Velocity

4,270.7

m/s

Homogeneity

0.2800

Related Tasks

Related computation task IDs (5)

aaadcobs aaadmrbr aaadsypg aaaeqsbe aaafiidr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9988

Reference Citation

The crystal structure and related material properties of Nb2CS were obtained from the Materials Project database (MP-ID: mp-9988, 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_Nb2CS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34359817
_cell_length_b   3.34359817
_cell_length_c   11.58094100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000329
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CS
_chemical_formula_sum   'Nb4 C2 S2'
_cell_volume   112.12504313
_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  0.33333300  0.66666700  0.40534400  1.0
  Nb  Nb1  1  0.66666700  0.33333300  0.90534400  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.59465600  1.0
  Nb  Nb3  1  0.33333300  0.66666700  0.09465600  1.0
  C  C4  1  0.00000000  0.00000000  0.50000000  1.0
  C  C5  1  0.00000000  0.00000000  0.00000000  1.0
  S  S6  1  0.66666700  0.33333300  0.25000000  1.0
  S  S7  1  0.33333300  0.66666700  0.75000000  1.0

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