BaMg6Sb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1016618 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

BaMg6Sb

MP-ID

mp-1016618

Elements

Sites

Density

3.0319

g/cm³

Volume

443.55

Å³

Cell a

5.3948

Cell b

6.6804

Cell c

12.3073

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
14.39	6.1536	56.2	(0,0,2)
15.09	5.8712	1.2	(0,1,1)
16.43	5.3948	47.4	(1,0,0)
21.91	4.0566	53.3	(1,0,2)
22.38	3.9725	1.0	(1,1,1)
25.48	3.4959	1.7	(0,1,3)
26.69	3.3402	15.3	(0,2,0)
29.02	3.0768	21.2	(0,0,4)
30.45	2.9356	37.6	(0,2,2)
30.47	2.9338	2.5	(1,1,3)
31.50	2.8399	19.6	(1,2,0)
33.21	2.6974	35.4	(2,0,0)
33.53	2.6727	52.2	(1,0,4)
34.79	2.5786	100.0	(1,2,2)
36.37	2.4705	11.9	(2,0,2)
39.00	2.3097	2.2	(0,1,5)
39.83	2.2630	12.1	(0,2,4)
42.58	2.1233	1.8	(1,1,5)
43.11	2.0986	8.4	(2,2,0)
43.36	2.0869	12.2	(1,2,4)
44.15	2.0512	3.2	(0,0,6)
44.68	2.0283	12.8	(2,0,4)
45.68	1.9862	24.2	(2,2,2)
47.42	1.9173	6.1	(1,0,6)

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Energy Properties

Formation Energy/atom

-0.04004

eV/atom

Energy/atom

-2.01889

eV/atom

Energy above Hull

0.2615

eV/atom

Uncorrected Energy

-1.9949

eV/atom

Volume/atom

27.72

Å³

c/a Ratio

2.2813

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0097

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.5424

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.834%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2982

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.490

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.614

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016618

Reference Citation

The crystal structure and related material properties of BaMg6Sb were obtained from the Materials Project database (MP-ID: mp-1016618, 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_BaMg6Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39482000
_cell_length_b   6.68035400
_cell_length_c   12.30726700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg6Sb
_chemical_formula_sum   'Ba2 Mg12 Sb2'
_cell_volume   443.54537825
_cell_formula_units_Z   2
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  0.50000000  0.00000000  0.17279300  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.67279300  1.0
  Mg  Mg2  1  0.50000000  0.24768700  0.42120000  1.0
  Mg  Mg3  1  0.50000000  0.75231300  0.42120000  1.0
  Mg  Mg4  1  0.00000000  0.73481700  0.07344700  1.0
  Mg  Mg5  1  0.00000000  0.26518300  0.07344700  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.35011000  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.33430100  1.0
  Mg  Mg8  1  0.50000000  0.74768700  0.92120000  1.0
  Mg  Mg9  1  0.50000000  0.25231300  0.92120000  1.0
  Mg  Mg10  1  0.00000000  0.23481700  0.57344700  1.0
  Mg  Mg11  1  0.00000000  0.76518300  0.57344700  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.85011000  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.83430100  1.0
  Sb  Sb14  1  0.50000000  0.50000000  0.15350000  1.0
  Sb  Sb15  1  0.50000000  0.00000000  0.65350000  1.0

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