BaMg6Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1022026 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6Ni

MP-ID

mp-1022026

Elements

Sites

Density

2.7149

g/cm³

Volume

209.09

Å³

Cell a

8.0428

Cell b

8.0428

Cell c

4.5070

α Angle

90.00

β Angle

90.00

γ Angle

134.18

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
11.95	7.4083	13.7	(1,-1,0)
15.36	5.7682	100.0	(1,0,0)
19.70	4.5070	6.9	(0,0,1)
22.93	3.8779	11.7	(2,-1,0)
23.10	3.8504	57.3	(1,-1,1)
24.02	3.7041	11.2	(2,-2,0)
25.07	3.5514	41.6	(1,0,1)
28.51	3.1311	14.0	(1,1,0)
30.41	2.9396	94.4	(2,-1,1)
31.01	2.8841	41.1	(2,0,0)
31.26	2.8617	40.7	(2,-2,1)
33.45	2.6786	49.2	(3,-2,0)
34.89	2.5715	3.4	(1,1,1)
36.38	2.4694	15.3	(3,-3,0)
37.00	2.4293	81.9	(2,0,1)
37.62	2.3913	6.6	(3,-1,0)
39.12	2.3026	11.6	(3,-2,1)
40.01	2.2535	32.4	(0,0,2)
41.71	2.1657	1.6	(3,-3,1)
41.90	2.1560	1.4	(1,-1,2)
42.81	2.1124	22.4	(3,-1,1)
43.10	2.0990	14.9	(1,0,2)
43.80	2.0670	6.3	(2,1,0)
45.22	2.0052	11.7	(4,-3,0)

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Energy Properties

Formation Energy/atom

0.11818

eV/atom

Energy/atom

-2.06706

eV/atom

Energy above Hull

0.2061

eV/atom

Uncorrected Energy

-2.0671

eV/atom

Volume/atom

26.14

Å³

c/a Ratio

0.5604

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.8426

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.238%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2580

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.651

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadbmcm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022026

Reference Citation

The crystal structure and related material properties of BaMg6Ni were obtained from the Materials Project database (MP-ID: mp-1022026, 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_BaMg6Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.04279233
_cell_length_b   8.04279233
_cell_length_c   4.50699300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.17723391
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Ni
_chemical_formula_sum   'Ba1 Mg6 Ni1'
_cell_volume   209.09003964
_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  0.27944500  0.72055500  0.50000000  1.0
  Mg  Mg1  1  0.20639200  0.30041200  0.00000000  1.0
  Mg  Mg2  1  0.69958800  0.79360800  0.00000000  1.0
  Mg  Mg3  1  0.69050900  0.30949100  0.00000000  1.0
  Mg  Mg4  1  0.31716400  0.16515400  0.50000000  1.0
  Mg  Mg5  1  0.83484600  0.68283600  0.50000000  1.0
  Mg  Mg6  1  0.87048400  0.12951600  0.50000000  1.0
  Ni  Ni7  1  0.10157200  0.89842800  0.00000000  1.0

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