BaMg14Nb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026543 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaMg14Nb

MP-ID

mp-1026543

Elements

Sites

Density

2.4473

g/cm³

Volume

387.10

Å³

Cell a

6.5927

Cell b

6.5927

Cell c

10.2840

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
15.52	5.7095	45.3	(1,0,-1,0)
17.25	5.1420	12.8	(0,0,0,2)
17.77	4.9918	2.0	(1,0,-1,1)
23.28	3.8209	37.2	(1,0,-1,2)
25.99	3.4280	1.1	(0,0,0,3)
27.05	3.2964	12.5	(2,-1,-1,0)
28.43	3.1391	1.4	(2,-1,-1,1)
30.41	2.9390	1.7	(1,0,-1,3)
31.33	2.8547	30.4	(2,0,-2,0)
32.26	2.7751	5.2	(2,-1,-1,2)
32.26	2.7751	10.4	(1,1,-2,2)
32.55	2.7507	1.0	(2,0,-2,1)
34.90	2.5710	22.5	(0,0,0,4)
35.98	2.4959	100.0	(2,0,-2,2)
38.40	2.3443	9.3	(1,0,-1,4)
41.86	2.1580	7.9	(3,-1,-2,0)
44.70	2.0273	6.7	(2,-1,-1,4)
45.59	1.9899	11.6	(3,-1,-2,2)
47.60	1.9104	18.4	(2,0,-2,4)
47.79	1.9032	2.6	(3,0,-3,0)
51.18	1.7848	4.2	(3,0,-3,2)
55.03	1.6688	1.1	(2,0,-2,5)
55.60	1.6529	6.7	(3,-1,-2,4)
55.78	1.6482	5.9	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

0.19021

eV/atom

Energy/atom

-1.98772

eV/atom

Energy above Hull

0.2078

eV/atom

Uncorrected Energy

-1.9877

eV/atom

Volume/atom

24.19

Å³

c/a Ratio

1.5599

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2560

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000660

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

4.9246

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.584%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1273

smaller = more stable mixing

VEC

2.188

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.815

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.684

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkol

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026543

Reference Citation

The crystal structure and related material properties of BaMg14Nb were obtained from the Materials Project database (MP-ID: mp-1026543, 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_BaMg14Nb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59272567
_cell_length_b   6.59272511
_cell_length_c   10.28401440
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000286
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg14Nb
_chemical_formula_sum   'Ba1 Mg14 Nb1'
_cell_volume   387.10008589
_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  0.12500000  1.0
  Mg  Mg1  1  0.17945606  0.83972753  0.12500000  1.0
  Mg  Mg2  1  0.16315563  0.83157731  0.62500000  1.0
  Mg  Mg3  1  0.66027247  0.32054394  0.12500000  1.0
  Mg  Mg4  1  0.66842269  0.33684437  0.62500000  1.0
  Mg  Mg5  1  0.66027247  0.83972753  0.12500000  1.0
  Mg  Mg6  1  0.66842269  0.83157731  0.62500000  1.0
  Mg  Mg7  1  0.33477442  0.16522558  0.39387321  1.0
  Mg  Mg8  1  0.33477442  0.16522558  0.85612679  1.0
  Mg  Mg9  1  0.33477442  0.66954984  0.39387321  1.0
  Mg  Mg10  1  0.33477442  0.66954984  0.85612679  1.0
  Mg  Mg11  1  0.83045016  0.16522558  0.39387321  1.0
  Mg  Mg12  1  0.83045016  0.16522558  0.85612679  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36919372  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88080628  1.0
  Nb  Nb15  1  0.16666700  0.33333300  0.62500000  1.0

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