NbBi2Mo

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631441 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

NbBi2Mo

MP-ID

mp-631441

Elements

Sites

Density

11.4425

g/cm³

Volume

88.06

Å³

Cell a

4.9938

Cell b

4.9938

Cell c

4.9938

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 10)

2θ	d (Å)	I	hkl
21.80	4.0774	14.3	(1,0,0)
35.97	2.4969	100.0	(2,1,1)
42.45	2.1294	8.6	(1,1,-1)
51.78	1.7656	17.8	(2,2,0)
56.83	1.6202	3.9	(3,1,1)
64.66	1.4416	36.7	(3,1,0)
69.11	1.3591	3.0	(3,3,3)
76.27	1.2485	11.6	(4,2,2)
80.45	1.1938	3.1	(4,2,1)
87.32	1.1167	17.1	(4,3,1)

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Energy Properties

Formation Energy/atom

0.69228

eV/atom

Energy/atom

-41.26037

eV/atom

Energy above Hull

0.7266

eV/atom

Uncorrected Energy

-6.4923

eV/atom

Volume/atom

22.02

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

117.828

GPa

G_VRH

284.254

GPa

Young's Modulus E

472.667

GPa

Poisson Ratio ν

-0.169

Pugh Ratio K/G

0.415

Vickers Hardness Est.

149.730

GPa

Ductility

Ductile

Anisotropy

-5.145

Lame λ

-71.675

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Bi · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

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

0.4906

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.012%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2100

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

29.669

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Bi-rich Multi-Component

Matrix Element

Bi · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-5.1450

Homogeneous Poisson ν

-0.1690

Debye Temperature

567.6

Sound Velocity

5,344.8

m/s

Homogeneity

-0.1690

Related Tasks

Related computation task IDs (5)

aaadnuid aaadwpei aaadynrh aaaetckm aaafxdxl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631441

Reference Citation

The crystal structure and related material properties of NbBi2Mo were obtained from the Materials Project database (MP-ID: mp-631441, 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_NbBi2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99380305
_cell_length_b   4.99380305
_cell_length_c   4.99380305
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbBi2Mo
_chemical_formula_sum   'Nb1 Bi2 Mo1'
_cell_volume   88.06011185
_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  0.25000000  0.25000000  0.25000000  1.0
  Bi  Bi1  1  0.00000000  0.00000000  0.00000000  1.0
  Bi  Bi2  1  0.75000000  0.75000000  0.75000000  1.0
  Mo  Mo3  1  0.50000000  0.50000000  0.50000000  1.0

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