Mg6NbW

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1016580 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NbW

MP-ID

mp-1016580

Elements

Sites

Density

4.4124

g/cm³

Volume

318.06

Å³

Cell a

4.8089

Cell b

6.0415

Cell c

10.9477

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
16.19	5.4739	36.2	(0,0,2)
16.76	5.2895	100.0	(0,1,1)
18.45	4.8089	5.8	(1,0,0)
24.64	3.6128	22.7	(1,0,2)
25.03	3.5582	18.6	(1,1,1)
28.58	3.1236	10.4	(0,1,3)
29.57	3.0207	13.9	(0,2,0)
32.72	2.7369	2.0	(0,0,4)
33.89	2.6448	32.7	(0,2,2)
34.23	2.6195	31.0	(1,1,3)
35.08	2.5580	2.5	(1,2,0)
37.40	2.4044	27.3	(2,0,0)
37.82	2.3787	49.9	(1,0,4)
38.86	2.3174	55.7	(1,2,2)
41.00	2.2014	7.2	(2,0,2)
41.24	2.1889	21.1	(2,1,1)
43.99	2.0585	1.5	(0,1,5)
44.68	2.0282	1.4	(0,2,4)
45.81	1.9806	7.1	(0,3,1)
47.73	1.9053	5.2	(2,1,3)
48.08	1.8924	16.4	(1,1,5)
48.38	1.8812	7.2	(2,2,0)
48.73	1.8688	14.2	(1,2,4)
49.79	1.8314	4.0	(1,3,1)

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Energy Properties

Formation Energy/atom

0.29512

eV/atom

Energy/atom

-3.81016

eV/atom

Energy above Hull

0.3055

eV/atom

Uncorrected Energy

-3.8102

eV/atom

Volume/atom

19.88

Å³

c/a Ratio

2.2766

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0106

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

HEA

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

2.7514

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.997%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3468

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.330

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (1)

aaacfwad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016580

Reference Citation

The crystal structure and related material properties of Mg6NbW were obtained from the Materials Project database (MP-ID: mp-1016580, 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_Mg6NbW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.80888600
_cell_length_b   6.04148500
_cell_length_c   10.94774500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbW
_chemical_formula_sum   'Mg12 Nb2 W2'
_cell_volume   318.06278427
_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
  Mg  Mg0  1  0.00000000  0.25958800  0.07644700  1.0
  Mg  Mg1  1  0.00000000  0.74041200  0.07644700  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33197200  1.0
  Mg  Mg3  1  0.50000000  0.74278700  0.42356900  1.0
  Mg  Mg4  1  0.50000000  0.25721300  0.42356900  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16945000  1.0
  Mg  Mg6  1  0.00000000  0.75958800  0.57644700  1.0
  Mg  Mg7  1  0.00000000  0.24041200  0.57644700  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83197200  1.0
  Mg  Mg9  1  0.50000000  0.24278700  0.92356900  1.0
  Mg  Mg10  1  0.50000000  0.75721300  0.92356900  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66945000  1.0
  Nb  Nb12  1  0.00000000  0.50000000  0.30992200  1.0
  Nb  Nb13  1  0.00000000  0.00000000  0.80992200  1.0
  W  W14  1  0.50000000  0.50000000  0.18862500  1.0
  W  W15  1  0.50000000  0.00000000  0.68862500  1.0

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