BaMgSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9934 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

BaMgSi

MP-ID

mp-9934

Elements

Sites

Density

3.6931

g/cm³

Volume

170.61

Å³

Cell a

4.6514

Cell b

4.6514

Cell c

7.8856

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

Yes

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
11.22	7.8856	14.2	(0,0,1)
22.19	4.0063	77.2	(1,0,1)
22.55	3.9428	8.5	(0,0,2)
27.11	3.2890	63.1	(1,1,0)
29.42	3.0356	42.6	(1,1,1)
29.70	3.0076	100.0	(1,0,2)
34.11	2.6285	17.0	(0,0,3)
35.54	2.5256	38.4	(1,1,2)
38.72	2.3257	45.9	(2,0,0)
39.37	2.2884	2.6	(1,0,3)
40.44	2.2307	3.0	(2,0,1)
44.10	2.0534	12.5	(1,1,3)
45.07	2.0114	24.5	(2,1,1)
45.27	2.0032	5.1	(2,0,2)
49.55	1.8398	46.9	(2,1,2)
50.27	1.8151	20.8	(1,0,4)
52.54	1.7418	19.6	(2,0,3)
54.25	1.6909	9.4	(1,1,4)
55.91	1.6445	15.4	(2,2,0)
56.41	1.6312	1.7	(2,1,3)
57.22	1.6099	1.1	(2,2,1)
60.89	1.5213	5.0	(3,0,1)
61.05	1.5178	2.1	(2,2,2)
61.68	1.5038	1.5	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.35284

eV/atom

Energy/atom

-3.34442

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.5768

eV/atom

Volume/atom

28.43

Å³

c/a Ratio

1.6953

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

35.072

GPa

G_VRH

24.366

GPa

Young's Modulus E

59.353

GPa

Poisson Ratio ν

0.218

Pugh Ratio K/G

1.439

Vickers Hardness Est.

5.457

GPa

Ductility

Ductile

Anisotropy

0.517

Lame λ

18.828

GPa

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

0.333

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

1.2365

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.456%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4143

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.889

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5170

Homogeneous Poisson ν

0.2180

Debye Temperature

425.4

Sound Velocity

2,841.3

m/s

Homogeneity

0.2180

Related Tasks

Related computation task IDs (3)

aaacaqwo aaadsuov aaaelugv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9934

Reference Citation

The crystal structure and related material properties of BaMgSi were obtained from the Materials Project database (MP-ID: mp-9934, 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_BaMgSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65136956
_cell_length_b   4.65136956
_cell_length_c   7.88562819
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMgSi
_chemical_formula_sum   'Ba2 Mg2 Si2'
_cell_volume   170.60744885
_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  0.25000000  0.25000000  0.16085487  1.0
  Ba  Ba1  1  0.75000000  0.75000000  0.83914513  1.0
  Mg  Mg2  1  0.25000000  0.75000000  0.50000000  1.0
  Mg  Mg3  1  0.75000000  0.25000000  0.50000000  1.0
  Si  Si4  1  0.25000000  0.25000000  0.70161137  1.0
  Si  Si5  1  0.75000000  0.75000000  0.29838863  1.0

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