BaMg14Zr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027855 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaMg14Zr

MP-ID

mp-1027855

Elements

Sites

Density

2.3688

g/cm³

Volume

398.75

Å³

Cell a

6.6681

Cell b

6.6681

Cell c

10.3556

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
15.34	5.7747	42.4	(1,0,-1,0)
17.13	5.1778	12.1	(0,0,0,2)
17.58	5.0435	2.5	(1,0,-1,1)
23.07	3.8551	37.2	(1,0,-1,2)
26.74	3.3340	12.3	(2,-1,-1,0)
28.12	3.1736	1.4	(2,-1,-1,1)
30.16	2.9629	1.5	(1,0,-1,3)
30.97	2.8874	20.1	(2,0,-2,0)
30.97	2.8874	10.1	(0,2,-2,0)
31.93	2.8032	15.2	(2,-1,-1,2)
32.18	2.7813	1.0	(2,0,-2,1)
34.65	2.5889	22.8	(0,0,0,4)
35.60	2.5218	100.0	(2,0,-2,2)
38.09	2.3624	8.8	(1,0,-1,4)
41.37	2.1826	8.4	(3,-1,-2,0)
44.30	2.0448	6.4	(2,-1,-1,4)
45.08	2.0112	7.0	(3,-1,-2,2)
45.08	2.0112	3.5	(1,2,-3,2)
47.15	1.9275	18.2	(2,0,-2,4)
47.22	1.9249	1.7	(3,0,-3,0)
50.59	1.8043	4.2	(3,0,-3,2)
55.03	1.6687	7.1	(3,-1,-2,4)
55.09	1.6670	5.9	(4,-2,-2,0)
55.09	1.6670	11.8	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

0.12106

eV/atom

Energy/atom

-1.95976

eV/atom

Energy above Hull

0.1386

eV/atom

Uncorrected Energy

-1.9598

eV/atom

Volume/atom

24.92

Å³

c/a Ratio

1.5530

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0242

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

2.9447

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.146%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1021

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.313

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.730

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmmx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027855

Reference Citation

The crystal structure and related material properties of BaMg14Zr were obtained from the Materials Project database (MP-ID: mp-1027855, 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_BaMg14Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66805564
_cell_length_b   6.66805505
_cell_length_c   10.35560777
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000291
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg14Zr
_chemical_formula_sum   'Ba1 Mg14 Zr1'
_cell_volume   398.75358762
_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
  Mg  Mg1  1  0.16674398  0.83337149  0.12500000  1.0
  Mg  Mg2  1  0.17993658  0.83996779  0.62500000  1.0
  Mg  Mg3  1  0.66662851  0.33325602  0.12500000  1.0
  Mg  Mg4  1  0.66003221  0.32006342  0.62500000  1.0
  Mg  Mg5  1  0.66662851  0.83337149  0.12500000  1.0
  Mg  Mg6  1  0.66003221  0.83996779  0.62500000  1.0
  Mg  Mg7  1  0.33756385  0.16243615  0.36083242  1.0
  Mg  Mg8  1  0.33756385  0.16243615  0.88916758  1.0
  Mg  Mg9  1  0.33756385  0.67512869  0.36083242  1.0
  Mg  Mg10  1  0.33756385  0.67512869  0.88916758  1.0
  Mg  Mg11  1  0.82487131  0.16243615  0.36083242  1.0
  Mg  Mg12  1  0.82487131  0.16243615  0.88916758  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.37870069  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.87129931  1.0
  Zr  Zr15  1  0.16666700  0.33333300  0.12500000  1.0

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