Mg14NbCu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026901 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14NbCu

MP-ID

mp-1026901

Elements

Sites

Density

2.4292

g/cm³

Volume

339.54

Å³

Cell a

6.2947

Cell b

6.2632

Cell c

9.9281

α Angle

90.00

β Angle

90.00

γ Angle

119.83

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
8.91	9.9281	100.0	(0,0,1)
16.23	5.4605	26.6	(1,0,0)
16.31	5.4332	1.4	(0,1,0)
16.31	5.4331	1.4	(1,-1,0)
17.87	4.9641	18.6	(0,0,2)
18.54	4.7846	17.2	(1,0,-1)
18.54	4.7845	17.2	(1,0,1)
24.23	3.6731	7.3	(1,0,-2)
24.23	3.6731	7.3	(1,0,2)
26.94	3.3094	3.0	(0,0,3)
28.50	3.1316	5.9	(1,-2,0)
29.92	2.9866	4.8	(1,-2,-1)
29.92	2.9866	4.8	(1,-2,1)
31.61	2.8302	3.9	(1,0,-3)
31.61	2.8302	3.9	(1,0,3)
32.80	2.7302	23.0	(2,0,0)
32.97	2.7166	25.1	(0,2,0)
32.97	2.7166	25.1	(2,-2,0)
33.84	2.6486	3.7	(1,-2,-2)
33.84	2.6486	3.7	(1,-2,2)
34.06	2.6325	3.2	(2,0,-1)
34.06	2.6325	3.2	(2,0,1)
34.22	2.6203	3.2	(0,2,1)
34.22	2.6203	3.2	(0,2,-1)

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Energy Properties

Formation Energy/atom

0.11472

eV/atom

Energy/atom

-2.19947

eV/atom

Energy above Hull

0.1332

eV/atom

Uncorrected Energy

-2.1995

eV/atom

Volume/atom

21.22

Å³

c/a Ratio

1.5772

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

1.3874

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.248%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1549

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.956

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.774

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacglcf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026901

Reference Citation

The crystal structure and related material properties of Mg14NbCu were obtained from the Materials Project database (MP-ID: mp-1026901, 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_Mg14NbCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29469896
_cell_length_b   6.26323906
_cell_length_c   9.92812979
_cell_angle_alpha   89.99938641
_cell_angle_beta   90.00080581
_cell_angle_gamma   119.83385010
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbCu
_chemical_formula_sum   'Mg14 Nb1 Cu1'
_cell_volume   339.54450833
_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
  Mg  Mg0  1  0.16810778  0.33404424  0.62500068  1.0
  Mg  Mg1  1  0.16927187  0.83463814  0.62499550  1.0
  Mg  Mg2  1  0.66209034  0.33744955  0.12500013  1.0
  Mg  Mg3  1  0.66542147  0.33201346  0.62500053  1.0
  Mg  Mg4  1  0.66213015  0.82464549  0.12499904  1.0
  Mg  Mg5  1  0.66545097  0.83341901  0.62499932  1.0
  Mg  Mg6  1  0.32580564  0.16234113  0.36227337  1.0
  Mg  Mg7  1  0.32581530  0.16234411  0.88772021  1.0
  Mg  Mg8  1  0.32580604  0.66347435  0.36228113  1.0
  Mg  Mg9  1  0.32581329  0.66348386  0.88771195  1.0
  Mg  Mg10  1  0.84382411  0.17192563  0.36385713  1.0
  Mg  Mg11  1  0.84384280  0.17193867  0.88617533  1.0
  Mg  Mg12  1  0.84345976  0.67173675  0.37221632  1.0
  Mg  Mg13  1  0.84346528  0.67173770  0.87777307  1.0
  Nb  Nb14  1  0.15732632  0.82861036  0.12499695  1.0
  Cu  Cu15  1  0.17236889  0.33619755  0.12499935  1.0

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