Nb8Zn4C3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672681 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Nb8Zn4C3

MP-ID

mp-672681

Elements

Sites

Density

7.9792

g/cm³

Volume

433.25

Å³

Cell a

8.4935

Cell b

8.4935

Cell c

8.4935

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

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 23)

2θ	d (Å)	I	hkl
32.49	2.7556	15.5	(3,2,2)
36.65	2.4519	33.3	(3,3,2)
38.96	2.3116	100.0	(3,3,3)
42.58	2.1234	35.3	(4,2,2)
44.63	2.0303	2.6	(4,3,2)
45.30	2.0019	6.0	(4,1,1)
50.39	1.8108	4.8	(4,4,2)
52.80	1.7337	2.3	(4,4,4)
54.56	1.6820	2.4	(5,3,3)
57.41	1.6051	1.3	(5,4,3)
59.07	1.5638	6.7	(5,4,4)
61.79	1.5015	2.1	(4,4,0)
63.38	1.4675	5.2	(3,-2,-2)
65.99	1.4156	32.7	(6,3,3)
67.54	1.3870	10.2	(6,4,3)
68.05	1.3778	2.5	(6,4,4)
70.07	1.3429	1.0	(6,4,2)
71.57	1.3184	3.9	(6,5,4)
72.06	1.3106	3.7	(6,5,3)
79.37	1.2072	16.4	(6,6,3)
81.77	1.1778	5.0	(7,5,4)
83.20	1.1612	5.4	(7,5,5)
83.67	1.1558	5.0	(6,6,6)

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Energy Properties

Formation Energy/atom

-0.12936

eV/atom

Energy/atom

-7.69885

eV/atom

Energy above Hull

0.2145

eV/atom

Uncorrected Energy

-7.6989

eV/atom

Volume/atom

14.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2030

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.533

Element Family

4d-TM

Solute Fraction

0.467

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0096

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3939

J/mol·K

Ω Parameter

0.3869

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.533%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3739

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.413

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9190

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.553

Family

Interstitial Alloy

Matrix Element

Nb · 0.533

Related Tasks

Related computation task IDs (5)

aaadooyj aaadvzst aaadzico aaaepoxn aaafbeks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672681

Reference Citation

The crystal structure and related material properties of Nb8Zn4C3 were obtained from the Materials Project database (MP-ID: mp-672681, 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_Nb8Zn4C3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49346401
_cell_length_b   8.49346401
_cell_length_c   8.49346401
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb8Zn4C3
_chemical_formula_sum   'Nb16 Zn8 C6'
_cell_volume   433.25098159
_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  0.43945700  0.43945700  0.06054300  1.0
  Nb  Nb1  1  0.43945700  0.06054300  0.06054300  1.0
  Nb  Nb2  1  0.06054300  0.06054300  0.43945700  1.0
  Nb  Nb3  1  0.18945700  0.18945700  0.81054300  1.0
  Nb  Nb4  1  0.06054300  0.43945700  0.06054300  1.0
  Nb  Nb5  1  0.81054300  0.18945700  0.18945700  1.0
  Nb  Nb6  1  0.62500000  0.62500000  0.62500000  1.0
  Nb  Nb7  1  0.18945700  0.81054300  0.18945700  1.0
  Nb  Nb8  1  0.12500000  0.62500000  0.62500000  1.0
  Nb  Nb9  1  0.81054300  0.18945700  0.81054300  1.0
  Nb  Nb10  1  0.43945700  0.06054300  0.43945700  1.0
  Nb  Nb11  1  0.06054300  0.43945700  0.43945700  1.0
  Nb  Nb12  1  0.18945700  0.81054300  0.81054300  1.0
  Nb  Nb13  1  0.62500000  0.12500000  0.62500000  1.0
  Nb  Nb14  1  0.62500000  0.62500000  0.12500000  1.0
  Nb  Nb15  1  0.81054300  0.81054300  0.18945700  1.0
  Zn  Zn16  1  0.83722200  0.83722200  0.48833300  1.0
  Zn  Zn17  1  0.76166700  0.41277800  0.41277800  1.0
  Zn  Zn18  1  0.83722200  0.48833300  0.83722200  1.0
  Zn  Zn19  1  0.41277800  0.41277800  0.41277800  1.0
  Zn  Zn20  1  0.83722200  0.83722200  0.83722200  1.0
  Zn  Zn21  1  0.41277800  0.76166700  0.41277800  1.0
  Zn  Zn22  1  0.48833300  0.83722200  0.83722200  1.0
  Zn  Zn23  1  0.41277800  0.41277800  0.76166700  1.0
  C  C24  1  0.12500000  0.62500000  0.12500000  1.0
  C  C25  1  0.25000000  0.25000000  0.25000000  1.0
  C  C26  1  0.00000000  0.00000000  0.00000000  1.0
  C  C27  1  0.12500000  0.12500000  0.12500000  1.0
  C  C28  1  0.62500000  0.12500000  0.12500000  1.0
  C  C29  1  0.12500000  0.12500000  0.62500000  1.0

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