Nb6B4MoC4

High-Entropy Materials HEA

MP-ID: mp-3295854 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Nb6B4MoC4

MP-ID

mp-3295854

Elements

Sites

Density

7.5484

g/cm³

Volume

163.82

Å³

Cell a

3.1572

Cell b

3.2209

Cell c

16.2664

α Angle

95.68

β Angle

95.57

γ Angle

90.00

Space Group

Imm2

Point Group

mm2

Crystal System

Orthorhombic

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
5.49	16.1093	8.7	(0,0,1)
10.98	8.0547	3.2	(0,0,2)
27.69	3.2219	3.1	(0,0,5)
27.84	3.2049	27.7	(0,1,0)
28.94	3.0851	7.7	(0,1,1)
28.94	3.0851	7.7	(0,1,-2)
31.04	2.8810	3.7	(0,1,2)
31.04	2.8810	3.7	(0,1,-3)
31.56	2.8352	3.6	(1,0,-3)
33.37	2.6849	2.6	(0,0,6)
33.97	2.6389	49.1	(0,1,3)
33.97	2.6389	49.1	(0,1,-4)
34.45	2.6036	98.0	(1,0,-4)
34.45	2.6036	98.0	(1,0,3)
37.56	2.3944	21.3	(0,1,4)
37.56	2.3944	21.3	(0,1,-5)
38.00	2.3679	3.2	(1,0,-5)
38.00	2.3679	3.2	(1,0,4)
39.14	2.3013	76.6	(0,0,7)
39.99	2.2547	100.0	(1,-1,0)
40.39	2.2329	10.6	(1,-1,-1)
40.39	2.2329	31.9	(1,-1,1)
41.59	2.1712	38.7	(1,-1,2)
41.68	2.1670	13.5	(0,1,5)

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Energy Properties

Formation Energy/atom

-0.65134

eV/atom

Energy/atom

-16.89472

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8947

eV/atom

Volume/atom

10.92

Å³

c/a Ratio

5.1521

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0026

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.533

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2520

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4090

J/mol·K

Ω Parameter

0.3498

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

27.711%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3831

smaller = more stable mixing

VEC

4.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-87.461

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9031

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnnq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295854

Reference Citation

The crystal structure and related material properties of Nb6B4MoC4 were obtained from the Materials Project database (MP-ID: mp-3295854, 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_Nb6B4MoC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.15722992
_cell_length_b   3.22087154
_cell_length_c   16.26638373
_cell_angle_alpha   95.68180262
_cell_angle_beta   95.56919844
_cell_angle_gamma   90.00000340
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb6B4MoC4
_chemical_formula_sum   'Nb6 B4 Mo1 C4'
_cell_volume   163.81603985
_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
  Nb  Nb0  1  0.50185523  0.00185523  0.00371045  1.0
  Nb  Nb1  1  0.64460346  0.64460246  0.28920792  1.0
  Nb  Nb2  1  0.21330095  0.21330095  0.42660291  1.0
  Nb  Nb3  1  0.78506237  0.78506137  0.57012375  1.0
  Nb  Nb4  1  0.35171547  0.35171547  0.70343194  1.0
  Nb  Nb5  1  0.91895119  0.91895019  0.83790038  1.0
  B  B6  1  0.03031984  0.53031884  0.06063968  1.0
  B  B7  1  0.55994931  0.55994831  0.11989661  1.0
  B  B8  1  0.44417979  0.44417979  0.88836057  1.0
  B  B9  1  0.97317439  0.47317439  0.94634778  1.0
  Mo  Mo10  1  0.08124199  0.08124199  0.16248498  1.0
  C  C11  1  0.14534442  0.14534442  0.29069083  1.0
  C  C12  1  0.71348590  0.71348490  0.42697081  1.0
  C  C13  1  0.28369699  0.28369699  0.56739499  1.0
  C  C14  1  0.85311870  0.85311770  0.70623640  1.0

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