BaLaMg14

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026766 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

BaLaMg14

MP-ID

mp-1026766

Elements

Sites

Density

2.4090

g/cm³

Volume

424.96

Å³

Cell a

6.8415

Cell b

6.8415

Cell c

10.4836

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
14.95	5.9250	52.6	(1,0,-1,0)
16.91	5.2418	14.9	(0,0,0,2)
22.65	3.9259	50.5	(1,0,-1,2)
26.05	3.4208	16.5	(2,-1,-1,0)
30.17	2.9625	21.4	(2,0,-2,0)
30.17	2.9625	10.7	(0,2,-2,0)
31.22	2.8647	20.1	(2,-1,-1,2)
34.21	2.6209	22.5	(0,0,0,4)
34.78	2.5791	100.0	(2,0,-2,2)
37.52	2.3969	11.2	(1,0,-1,4)
40.27	2.2394	4.1	(3,-1,-2,0)
40.27	2.2394	8.3	(2,1,-3,0)
43.50	2.0805	2.8	(2,-1,-1,4)
43.50	2.0805	5.6	(1,1,-2,4)
43.97	2.0594	12.9	(3,-1,-2,2)
45.95	1.9750	3.5	(3,0,-3,0)
46.25	1.9630	19.3	(2,0,-2,4)
49.31	1.8482	6.1	(3,0,-3,2)
53.58	1.7104	5.9	(4,-2,-2,0)
53.58	1.7104	11.8	(2,2,-4,0)
53.85	1.7026	10.6	(3,-1,-2,4)
54.77	1.6759	4.6	(1,0,-1,6)
55.96	1.6433	3.5	(4,-1,-3,0)
56.60	1.6260	1.3	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

0.08243

eV/atom

Energy/atom

-1.77267

eV/atom

Energy above Hull

0.1275

eV/atom

Uncorrected Energy

-1.7727

eV/atom

Volume/atom

26.56

Å³

c/a Ratio

1.5323

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0172

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

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

1.0399

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.236%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1106

smaller = more stable mixing

VEC

2.063

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.738

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026766

Reference Citation

The crystal structure and related material properties of BaLaMg14 were obtained from the Materials Project database (MP-ID: mp-1026766, 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_BaLaMg14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84153894
_cell_length_b   6.84153831
_cell_length_c   10.48355176
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000307
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaMg14
_chemical_formula_sum   'Ba1 La1 Mg14'
_cell_volume   424.95860537
_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
  La  La1  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg2  1  0.17218234  0.83609067  0.12500000  1.0
  Mg  Mg3  1  0.17525619  0.83762759  0.62500000  1.0
  Mg  Mg4  1  0.66390933  0.32781766  0.12500000  1.0
  Mg  Mg5  1  0.66237241  0.32474381  0.62500000  1.0
  Mg  Mg6  1  0.66390933  0.83609067  0.12500000  1.0
  Mg  Mg7  1  0.66237241  0.83762759  0.62500000  1.0
  Mg  Mg8  1  0.34336246  0.15663754  0.37008564  1.0
  Mg  Mg9  1  0.34336246  0.15663754  0.87991436  1.0
  Mg  Mg10  1  0.34336246  0.68672592  0.37008564  1.0
  Mg  Mg11  1  0.34336246  0.68672592  0.87991436  1.0
  Mg  Mg12  1  0.81327408  0.15663754  0.37008564  1.0
  Mg  Mg13  1  0.81327408  0.15663754  0.87991436  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.37449859  1.0
  Mg  Mg15  1  0.83333300  0.66666700  0.87550141  1.0

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