BaSnHg

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11819 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

BaSnHg

MP-ID

mp-11819

Elements

Sites

Density

7.3237

g/cm³

Volume

207.07

Å³

Cell a

4.9565

Cell b

4.9565

Cell c

9.7329

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
18.23	4.8664	18.4	(0,0,0,2)
22.64	3.9274	8.6	(1,0,-1,1)
27.71	3.2191	100.0	(1,0,-1,2)
34.66	2.5882	3.1	(1,0,-1,3)
36.25	2.4782	59.7	(2,-1,-1,0)
36.94	2.4332	18.9	(0,0,0,4)
40.86	2.2084	5.2	(2,-1,-1,2)
40.86	2.2084	10.3	(1,1,-2,2)
43.16	2.0959	1.1	(2,0,-2,1)
46.23	1.9637	16.7	(2,0,-2,2)
46.23	1.9637	8.3	(0,2,-2,2)
51.02	1.7900	1.0	(2,0,-2,3)
52.72	1.7362	41.2	(2,-1,-1,4)
56.75	1.6221	1.0	(0,0,0,6)
60.12	1.5391	15.4	(3,-1,-2,2)
60.12	1.5391	7.7	(1,2,-3,2)
61.07	1.5174	11.0	(1,0,-1,6)
65.20	1.4308	7.4	(3,0,-3,0)
65.20	1.4308	3.7	(0,3,-3,0)
68.33	1.3727	2.4	(3,0,-3,2)
68.33	1.3727	1.2	(0,3,-3,2)
69.22	1.3572	3.5	(2,-1,-1,6)
73.13	1.2941	6.6	(2,0,-2,6)
76.95	1.2391	2.3	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

-0.57468

eV/atom

Energy/atom

-2.65409

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.1969

eV/atom

Volume/atom

34.51

Å³

c/a Ratio

1.9637

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

30.976

GPa

G_VRH

19.584

GPa

Young's Modulus E

48.526

GPa

Poisson Ratio ν

0.239

Pugh Ratio K/G

1.582

Vickers Hardness Est.

3.665

GPa

Ductility

Ductile

Anisotropy

0.528

Lame λ

17.920

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

0.000

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

1.0202

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.507%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5141

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.191

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Ba-rich Multi-Component

Matrix Element

Ba · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5280

Homogeneous Poisson ν

0.2390

Debye Temperature

186.7

Sound Velocity

1,813.1

m/s

Homogeneity

0.2390

Related Tasks

Related computation task IDs (5)

aaadmoxt aaadssxc aaaegtsg aaaeujsa aaafijyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11819

Reference Citation

The crystal structure and related material properties of BaSnHg were obtained from the Materials Project database (MP-ID: mp-11819, 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_BaSnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95645750
_cell_length_b   4.95645671
_cell_length_c   9.73284672
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000525
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSnHg
_chemical_formula_sum   'Ba2 Sn2 Hg2'
_cell_volume   207.06809921
_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  0.50000000  1.0
  Ba  Ba1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Sn  Sn2  1  0.66666700  0.33333300  0.25000000  1.0
  Sn  Sn3  1  0.33333300  0.66666700  0.75000000  1.0
  Hg  Hg4  1  0.33333300  0.66666700  0.25000000  1.0
  Hg  Hg5  1  0.66666700  0.33333300  0.75000000  1.0

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