BaMg14B

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026509 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaMg14B

MP-ID

mp-1026509

Elements

Sites

Density

2.1323

g/cm³

Volume

380.35

Å³

Cell a

6.4649

Cell b

6.4649

Cell c

10.5084

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
8.41	10.5084	25.3	(0,0,0,1)
15.83	5.5987	18.1	(1,0,-1,0)
16.87	5.2542	6.0	(0,0,0,2)
17.95	4.9412	42.0	(1,0,-1,1)
23.22	3.8313	13.1	(1,0,-1,2)
25.43	3.5028	8.6	(0,0,0,3)
27.60	3.2324	4.6	(2,-1,-1,0)
28.90	3.0896	18.6	(2,-1,-1,1)
30.09	2.9695	20.0	(1,0,-1,3)
31.97	2.7994	26.8	(2,0,-2,0)
32.52	2.7531	1.8	(2,-1,-1,2)
32.52	2.7531	3.7	(1,1,-2,2)
33.12	2.7050	8.8	(2,0,-2,1)
33.12	2.7050	4.4	(0,2,-2,1)
34.13	2.6271	23.3	(0,0,0,4)
36.36	2.4706	100.0	(2,0,-2,2)
37.83	2.3783	3.6	(1,0,-1,4)
37.87	2.3755	3.8	(2,-1,-1,3)
41.28	2.1868	4.4	(2,0,-2,3)
42.73	2.1161	2.3	(3,-1,-2,0)
43.63	2.0745	6.5	(3,-1,-2,1)
43.63	2.0745	3.3	(1,2,-3,1)
44.44	2.0387	3.0	(2,-1,-1,4)
46.13	1.9676	2.9	(1,0,-1,5)

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Energy Properties

Formation Energy/atom

0.29068

eV/atom

Energy/atom

-1.67337

eV/atom

Energy above Hull

0.3352

eV/atom

Uncorrected Energy

-1.6734

eV/atom

Volume/atom

23.77

Å³

c/a Ratio

1.6255

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

0.063

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

0.6266

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.979%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2097

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.253

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.623

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgknd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026509

Reference Citation

The crystal structure and related material properties of BaMg14B were obtained from the Materials Project database (MP-ID: mp-1026509, 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_BaMg14B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46485045
_cell_length_b   6.46484991
_cell_length_c   10.50837362
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000279
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg14B
_chemical_formula_sum   'Ba1 Mg14 B1'
_cell_volume   380.34967964
_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  0.17909436  0.83954668  0.12500000  1.0
  Mg  Mg2  1  0.15483037  0.82741468  0.62500000  1.0
  Mg  Mg3  1  0.66045332  0.32090564  0.12500000  1.0
  Mg  Mg4  1  0.67258532  0.34516963  0.62500000  1.0
  Mg  Mg5  1  0.66045332  0.83954668  0.12500000  1.0
  Mg  Mg6  1  0.67258532  0.82741468  0.62500000  1.0
  Mg  Mg7  1  0.33008798  0.16991202  0.40314376  1.0
  Mg  Mg8  1  0.33008798  0.16991202  0.84685624  1.0
  Mg  Mg9  1  0.33008798  0.66017695  0.40314376  1.0
  Mg  Mg10  1  0.33008798  0.66017695  0.84685624  1.0
  Mg  Mg11  1  0.83982305  0.16991202  0.40314376  1.0
  Mg  Mg12  1  0.83982305  0.16991202  0.84685624  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36475338  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88524662  1.0
  B  B15  1  0.16666700  0.33333300  0.62500000  1.0

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