BaMgSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018654 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

BaMgSn

MP-ID

mp-1018654

Elements

Sites

Density

4.4078

g/cm³

Volume

211.22

Å³

Cell a

5.0023

Cell b

5.0023

Cell c

8.4413

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
10.48	8.4413	37.0	(0,0,1)
20.64	4.3034	49.1	(1,0,1)
21.05	4.2207	1.3	(0,0,2)
27.34	3.2623	100.0	(1,1,1)
27.65	3.2258	6.5	(1,0,2)
31.80	2.8138	31.5	(0,0,3)
33.04	2.7110	93.8	(1,1,2)
35.91	2.5011	54.0	(2,0,0)
36.64	2.4524	8.2	(1,0,3)
37.50	2.3981	7.0	(2,0,1)
41.77	2.1624	16.8	(2,1,1)
42.85	2.1103	4.0	(0,0,4)
45.91	1.9766	3.5	(2,1,2)
46.72	1.9444	7.9	(1,0,4)
48.71	1.8694	38.2	(2,0,3)
50.35	1.8123	8.1	(1,1,4)
51.69	1.7686	19.1	(2,2,0)
52.24	1.7511	6.0	(2,1,3)
52.89	1.7310	2.5	(2,2,1)
56.23	1.6358	3.6	(3,0,1)
57.11	1.6129	6.9	(2,0,4)
59.45	1.5548	22.4	(3,1,1)
60.29	1.5351	7.6	(2,1,4)
60.79	1.5236	18.4	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.03938

eV/atom

Energy/atom

-2.55905

eV/atom

Energy above Hull

0.4291

eV/atom

Uncorrected Energy

-2.5591

eV/atom

Volume/atom

35.20

Å³

c/a Ratio

1.6875

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0043

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

Ba · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.0396

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4402

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.111

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.230

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.333

Related Tasks

Related computation task IDs (3)

aaacfznb aaadstvf aaaeaabq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018654

Reference Citation

The crystal structure and related material properties of BaMgSn were obtained from the Materials Project database (MP-ID: mp-1018654, 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_BaMgSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.00226100
_cell_length_b   5.00226100
_cell_length_c   8.44130400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgSn
_chemical_formula_sum   'Ba2 Mg2 Sn2'
_cell_volume   211.22350104
_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  0.00000000  0.00000000  0.00000000  1.0
  Ba  Ba1  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.64063800  1.0
  Mg  Mg3  1  0.50000000  0.00000000  0.35936200  1.0
  Sn  Sn4  1  0.00000000  0.50000000  0.30261900  1.0
  Sn  Sn5  1  0.50000000  0.00000000  0.69738100  1.0

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