SrCaHg2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-980947 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

SrCaHg2

MP-ID

mp-980947

Elements

Sites

Density

7.5483

g/cm³

Volume

116.35

Å³

Cell a

5.4797

Cell b

5.4797

Cell c

5.4797

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 12)

2θ	d (Å)	I	hkl
19.84	4.4742	1.6	(1,1,1)
22.95	3.8747	30.0	(1,1,0)
32.68	2.7399	100.0	(2,1,1)
40.32	2.2371	10.0	(2,2,2)
46.90	1.9374	18.4	(2,2,0)
52.83	1.7328	14.1	(3,2,1)
58.33	1.5819	38.4	(3,3,2)
68.49	1.3699	11.9	(4,2,2)
73.29	1.2916	7.0	(4,3,3)
77.98	1.2253	16.8	(4,3,1)
82.58	1.1683	4.2	(4,4,2)
87.14	1.1185	4.4	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.51880

eV/atom

Energy/atom

-1.59814

eV/atom

Energy above Hull

0.0187

eV/atom

Uncorrected Energy

-30.7950

eV/atom

Volume/atom

29.09

Å³

c/a Ratio

1.0000

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

31.022

GPa

G_VRH

16.275

GPa

Young's Modulus E

41.558

GPa

Poisson Ratio ν

0.277

Pugh Ratio K/G

1.906

Vickers Hardness Est.

1.808

GPa

Ductility

Brittle

Anisotropy

0.256

Lame λ

20.172

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.3808

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.604%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5128

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.946

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.456

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2560

Homogeneous Poisson ν

0.2770

Debye Temperature

168.1

Sound Velocity

1,635.4

m/s

Homogeneity

0.2770

Related Tasks

Related computation task IDs (5)

aaadopby aaadvzyu aaaehbde aaaeoyul aaafbiuy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980947

Reference Citation

The crystal structure and related material properties of SrCaHg2 were obtained from the Materials Project database (MP-ID: mp-980947, 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_SrCaHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.47969423
_cell_length_b   5.47969423
_cell_length_c   5.47969423
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCaHg2
_chemical_formula_sum   'Sr1 Ca1 Hg2'
_cell_volume   116.34667555
_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
  Sr  Sr0  1  0.75000000  0.75000000  0.75000000  1.0
  Ca  Ca1  1  0.25000000  0.25000000  0.25000000  1.0
  Hg  Hg2  1  -0.00000000  0.00000000  -0.00000000  1.0
  Hg  Hg3  1  0.49999900  0.49999900  0.49999900  1.0

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