BaMg6B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016647 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6B

MP-ID

mp-1016647

Elements

Sites

Density

2.4075

g/cm³

Volume

202.76

Å³

Cell a

8.7156

Cell b

8.7156

Cell c

3.9610

α Angle

90.00

β Angle

90.00

γ Angle

137.63

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
10.89	8.1266	67.9	(1,-1,0)
15.08	5.8734	93.9	(1,0,0)
21.64	4.1075	58.0	(2,-1,0)
21.87	4.0633	24.2	(2,-2,0)
22.45	3.9610	32.0	(0,0,1)
25.01	3.5606	63.6	(1,-1,1)
27.15	3.2840	94.8	(1,0,1)
28.34	3.1496	10.0	(1,1,0)
30.44	2.9367	100.0	(2,0,0)
30.96	2.8887	68.5	(3,-2,0)
31.37	2.8512	72.1	(2,-1,1)
31.54	2.8363	75.1	(2,-2,1)
33.07	2.7089	22.2	(3,-3,0)
36.08	2.4893	17.1	(3,-1,0)
36.45	2.4652	19.6	(1,1,1)
38.15	2.3591	75.2	(2,0,1)
38.58	2.3339	36.8	(3,-2,1)
40.34	2.2360	15.5	(3,-3,1)
41.45	2.1786	26.1	(4,-3,0)
42.91	2.1077	30.5	(3,-1,1)
43.46	2.0824	4.9	(2,1,0)
45.82	1.9805	27.3	(0,0,2)
46.38	1.9578	12.9	(3,0,0)
47.24	1.9242	4.1	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.30344

eV/atom

Energy/atom

-1.99421

eV/atom

Energy above Hull

0.3914

eV/atom

Uncorrected Energy

-1.9942

eV/atom

Volume/atom

25.35

Å³

c/a Ratio

0.4545

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

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

0.125

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

0.6338

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.869%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2952

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.720

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadxulv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016647

Reference Citation

The crystal structure and related material properties of BaMg6B were obtained from the Materials Project database (MP-ID: mp-1016647, 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_BaMg6B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71556406
_cell_length_b   8.71556406
_cell_length_c   3.96097000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   137.63106726
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6B
_chemical_formula_sum   'Ba1 Mg6 B1'
_cell_volume   202.76323845
_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  0.22430400  0.77569600  0.00000000  1.0
  Mg  Mg1  1  0.18767900  0.36167400  0.00000000  1.0
  Mg  Mg2  1  0.63832600  0.81232100  0.00000000  1.0
  Mg  Mg3  1  0.64751100  0.35248900  0.00000000  1.0
  Mg  Mg4  1  0.29099900  0.20524800  0.50000000  1.0
  Mg  Mg5  1  0.79475200  0.70900100  0.50000000  1.0
  Mg  Mg6  1  0.80737500  0.19262500  0.50000000  1.0
  B  B7  1  0.40905400  0.59094600  0.50000000  1.0

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