Mg14NiBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028329 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14NiBi

MP-ID

mp-1028329

Elements

Sites

Density

2.8694

g/cm³

Volume

351.82

Å³

Cell a

6.2707

Cell b

6.3199

Cell c

10.2780

α Angle

90.00

β Angle

90.00

γ Angle

120.26

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
8.60	10.2780	100.0	(0,0,1)
16.24	5.4588	8.8	(1,-1,0)
16.24	5.4588	8.8	(0,1,0)
16.37	5.4163	25.2	(1,0,0)
17.26	5.1390	22.0	(0,0,2)
18.40	4.8210	28.8	(1,-1,1)
18.52	4.7917	38.1	(1,0,1)
23.78	3.7418	18.9	(1,-1,2)
23.87	3.7280	20.3	(1,0,2)
26.01	3.4260	7.4	(0,0,3)
28.24	3.1599	7.0	(1,-2,0)
28.47	3.1352	5.5	(2,-1,0)
29.58	3.0204	11.9	(1,-2,1)
29.79	2.9988	10.7	(2,-1,1)
30.81	2.9018	10.4	(1,-1,3)
30.88	2.8954	10.5	(1,0,3)
32.81	2.7294	27.2	(2,-2,0)
33.08	2.7082	12.8	(2,0,0)
33.28	2.6918	9.1	(1,-2,2)
33.48	2.6765	7.4	(2,-1,2)
33.98	2.6380	17.0	(2,-2,1)
34.24	2.6188	8.3	(2,0,1)
34.92	2.5695	32.9	(0,0,4)
37.30	2.4105	85.6	(2,-2,2)

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Energy Properties

Formation Energy/atom

0.03107

eV/atom

Energy/atom

-1.99998

eV/atom

Energy above Hull

0.0877

eV/atom

Uncorrected Energy

-2.0000

eV/atom

Volume/atom

21.99

Å³

c/a Ratio

1.6391

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

0.4285

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.524%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2175

smaller = more stable mixing

VEC

2.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.539

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.804

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgnfd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028329

Reference Citation

The crystal structure and related material properties of Mg14NiBi were obtained from the Materials Project database (MP-ID: mp-1028329, 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_Mg14NiBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27069808
_cell_length_b   6.31986419
_cell_length_c   10.27803487
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.25971127
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NiBi
_chemical_formula_sum   'Mg14 Ni1 Bi1'
_cell_volume   351.82106377
_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  0.16752020  0.33375960  0.62500000  1.0
  Mg  Mg1  1  0.16871682  0.83435791  0.62500000  1.0
  Mg  Mg2  1  0.66924906  0.33563298  0.12500000  1.0
  Mg  Mg3  1  0.66587198  0.33137977  0.62500000  1.0
  Mg  Mg4  1  0.66924906  0.83361507  0.12500000  1.0
  Mg  Mg5  1  0.66587198  0.83449121  0.62500000  1.0
  Mg  Mg6  1  0.33090626  0.17605558  0.36847328  1.0
  Mg  Mg7  1  0.33090626  0.17605558  0.88152672  1.0
  Mg  Mg8  1  0.33090626  0.65485167  0.36847328  1.0
  Mg  Mg9  1  0.33090626  0.65485167  0.88152672  1.0
  Mg  Mg10  1  0.84263222  0.17131661  0.36582629  1.0
  Mg  Mg11  1  0.84263222  0.17131661  0.88417371  1.0
  Mg  Mg12  1  0.82839193  0.66419647  0.38281821  1.0
  Mg  Mg13  1  0.82839193  0.66419647  0.86718179  1.0
  Ni  Ni14  1  0.16612955  0.33306428  0.12500000  1.0
  Bi  Bi15  1  0.16171802  0.83085851  0.12500000  1.0

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