BaLaMg6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021159 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaLaMg6

MP-ID

mp-1021159

Elements

Sites

Density

2.9363

g/cm³

Volume

238.69

Å³

Cell a

7.0512

Cell b

7.0512

Cell c

5.3539

α Angle

90.00

β Angle

90.00

γ Angle

116.28

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
14.01	6.3225	30.4	(1,0,-1,0)
14.79	5.9889	5.1	(1,-1,0,0)
21.75	4.0858	66.7	(1,0,-1,1)
22.27	3.9915	38.5	(1,-1,0,1)
23.91	3.7220	19.3	(1,1,-2,0)
25.31	3.5185	28.1	(2,-1,-1,0)
28.23	3.1612	12.1	(2,0,-2,0)
29.84	2.9944	20.1	(2,-2,0,0)
30.40	2.9404	6.0	(2,-1,-1,1)
32.90	2.7221	100.0	(2,0,-2,1)
33.47	2.6770	29.0	(0,0,0,2)
34.31	2.6135	25.7	(2,-2,0,1)
36.45	2.4651	6.2	(1,0,-1,2)
36.78	2.4439	1.1	(1,-1,0,2)
37.00	2.4298	7.6	(2,1,-3,0)
38.59	2.3331	7.2	(3,-1,-2,0)
40.78	2.2126	8.0	(2,1,-3,1)
41.55	2.1733	9.0	(1,1,-2,2)
42.25	2.1389	6.1	(3,-1,-2,1)
42.43	2.1304	14.2	(2,-1,-1,2)
42.91	2.1075	7.4	(3,0,-3,0)
43.12	2.0980	14.6	(3,-2,-1,1)
44.34	2.0429	6.9	(2,0,-2,2)
45.43	1.9963	2.2	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

0.00535

eV/atom

Energy/atom

-2.07437

eV/atom

Energy above Hull

0.0857

eV/atom

Uncorrected Energy

-2.0744

eV/atom

Volume/atom

29.84

Å³

c/a Ratio

0.7593

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3360

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001410

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

0.9851

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.747%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1462

smaller = more stable mixing

VEC

2.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.731

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaadxbtr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021159

Reference Citation

The crystal structure and related material properties of BaLaMg6 were obtained from the Materials Project database (MP-ID: mp-1021159, 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_BaLaMg6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.05124282
_cell_length_b   7.05124282
_cell_length_c   5.35391800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.27900262
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaLaMg6
_chemical_formula_sum   'Ba1 La1 Mg6'
_cell_volume   238.68515023
_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  0.59936900  0.40063100  0.50000000  1.0
  La  La1  1  0.90418900  0.09581100  0.00000000  1.0
  Mg  Mg2  1  0.95268200  0.62408300  0.00000000  1.0
  Mg  Mg3  1  0.37591700  0.04731800  0.00000000  1.0
  Mg  Mg4  1  0.40258300  0.59741700  0.00000000  1.0
  Mg  Mg5  1  0.56621900  0.88393700  0.50000000  1.0
  Mg  Mg6  1  0.11606300  0.43378100  0.50000000  1.0
  Mg  Mg7  1  0.08328900  0.91671100  0.50000000  1.0

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