NaMg14Bi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026649 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

NaMg14Bi

MP-ID

mp-1026649

Elements

Sites

Density

2.4520

g/cm³

Volume

387.54

Å³

Cell a

6.5033

Cell b

6.5033

Cell c

10.5807

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
8.36	10.5807	55.4	(0,0,0,1)
15.73	5.6320	27.1	(1,0,-1,0)
15.73	5.6320	13.6	(0,1,-1,0)
16.76	5.2904	12.3	(0,0,0,2)
17.84	4.9716	67.3	(1,0,-1,1)
23.07	3.8560	37.6	(1,0,-1,2)
25.25	3.5269	5.3	(0,0,0,3)
27.43	3.2517	12.0	(2,-1,-1,0)
28.72	3.1082	22.1	(2,-1,-1,1)
29.89	2.9892	20.0	(1,0,-1,3)
31.78	2.8160	29.2	(2,0,-2,0)
32.32	2.7702	15.9	(2,-1,-1,2)
32.91	2.7213	15.8	(2,0,-2,1)
33.89	2.6452	25.7	(0,0,0,4)
36.13	2.4858	100.0	(2,0,-2,2)
37.57	2.3943	10.4	(1,0,-1,4)
37.62	2.3907	11.0	(2,-1,-1,3)
41.01	2.2006	8.6	(2,0,-2,3)
42.47	2.1287	8.3	(3,-1,-2,0)
42.73	2.1162	1.2	(0,0,0,5)
43.36	2.0869	15.1	(3,-1,-2,1)
44.13	2.0520	7.0	(2,-1,-1,4)
45.81	1.9809	6.5	(1,0,-1,5)
45.96	1.9748	11.6	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.04581

eV/atom

Energy/atom

-1.70784

eV/atom

Energy above Hull

0.0940

eV/atom

Uncorrected Energy

-1.7078

eV/atom

Volume/atom

24.22

Å³

c/a Ratio

1.6270

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

0.6245

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.894%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2003

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.336

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.760

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgksn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026649

Reference Citation

The crystal structure and related material properties of NaMg14Bi were obtained from the Materials Project database (MP-ID: mp-1026649, 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_NaMg14Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50331866
_cell_length_b   6.50331811
_cell_length_c   10.58072663
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000281
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaMg14Bi
_chemical_formula_sum   'Na1 Mg14 Bi1'
_cell_volume   387.53965283
_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
  Na  Na0  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.16807993  0.83403946  0.12500000  1.0
  Mg  Mg2  1  0.16554712  0.83277306  0.62500000  1.0
  Mg  Mg3  1  0.66596054  0.33192007  0.12500000  1.0
  Mg  Mg4  1  0.66722694  0.33445288  0.62500000  1.0
  Mg  Mg5  1  0.66596054  0.83403946  0.12500000  1.0
  Mg  Mg6  1  0.66722694  0.83277306  0.62500000  1.0
  Mg  Mg7  1  0.33637843  0.16362157  0.37393734  1.0
  Mg  Mg8  1  0.33637843  0.16362157  0.87606266  1.0
  Mg  Mg9  1  0.33637843  0.67275786  0.37393734  1.0
  Mg  Mg10  1  0.33637843  0.67275786  0.87606266  1.0
  Mg  Mg11  1  0.82724214  0.16362157  0.37393734  1.0
  Mg  Mg12  1  0.82724214  0.16362157  0.87606266  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37415681  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87584319  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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