BaNaMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026691 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaNaMg14

MP-ID

mp-1026691

Elements

Sites

Density

1.9954

g/cm³

Volume

416.59

Å³

Cell a

6.7664

Cell b

6.7664

Cell c

10.5065

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
8.42	10.5065	22.1	(0,0,0,1)
15.12	5.8599	17.2	(1,0,-1,0)
16.88	5.2532	5.5	(0,0,0,2)
17.33	5.1177	31.5	(1,0,-1,1)
22.73	3.9116	19.1	(1,0,-1,2)
25.43	3.5022	3.3	(0,0,0,3)
26.34	3.3832	5.9	(2,-1,-1,0)
27.70	3.2204	11.4	(2,-1,-1,1)
29.72	3.0062	9.8	(1,0,-1,3)
30.51	2.9299	18.1	(2,0,-2,0)
30.51	2.9299	9.1	(0,2,-2,0)
31.45	2.8444	7.1	(2,-1,-1,2)
31.70	2.8223	8.0	(2,0,-2,1)
34.14	2.6266	23.5	(0,0,0,4)
35.07	2.5589	100.0	(2,0,-2,2)
36.94	2.4333	1.3	(2,-1,-1,3)
36.94	2.4333	2.6	(1,1,-2,3)
37.52	2.3969	3.8	(1,0,-1,4)
40.13	2.2472	3.2	(2,0,-2,3)
40.74	2.2148	4.9	(3,-1,-2,0)
41.68	2.1672	2.2	(3,-1,-2,1)
41.68	2.1672	4.5	(2,1,-3,1)
43.63	2.0747	3.1	(2,-1,-1,4)
44.39	2.0409	3.9	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

0.11726

eV/atom

Energy/atom

-1.51319

eV/atom

Energy above Hull

0.1348

eV/atom

Uncorrected Energy

-1.5132

eV/atom

Volume/atom

26.04

Å³

c/a Ratio

1.5527

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0341

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

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

4.8772

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.689%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1325

smaller = more stable mixing

VEC

1.938

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.706

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.693

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkud

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026691

Reference Citation

The crystal structure and related material properties of BaNaMg14 were obtained from the Materials Project database (MP-ID: mp-1026691, 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_BaNaMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76641664
_cell_length_b   6.76641602
_cell_length_c   10.50647352
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000302
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaNaMg14
_chemical_formula_sum   'Ba1 Na1 Mg14'
_cell_volume   416.58633578
_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
  Ba  Ba0  1  0.16666700  0.33333300  0.62500000  1.0
  Na  Na1  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg2  1  0.16709299  0.83354600  0.12500000  1.0
  Mg  Mg3  1  0.17875974  0.83937937  0.62500000  1.0
  Mg  Mg4  1  0.66645400  0.33290701  0.12500000  1.0
  Mg  Mg5  1  0.66062063  0.32124026  0.62500000  1.0
  Mg  Mg6  1  0.66645400  0.83354600  0.12500000  1.0
  Mg  Mg7  1  0.66062063  0.83937937  0.62500000  1.0
  Mg  Mg8  1  0.34101001  0.15898999  0.36573746  1.0
  Mg  Mg9  1  0.34101001  0.15898999  0.88426254  1.0
  Mg  Mg10  1  0.34101001  0.68202101  0.36573746  1.0
  Mg  Mg11  1  0.34101001  0.68202101  0.88426254  1.0
  Mg  Mg12  1  0.81797899  0.15898999  0.36573746  1.0
  Mg  Mg13  1  0.81797899  0.15898999  0.88426254  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37818214  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87181786  1.0

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