Sc4Ni2Hg5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202028 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Sc4Ni2Hg5

MP-ID

mp-3202028

Elements

Sites

Density

9.9141

g/cm³

Volume

217.77

Å³

Cell a

7.2721

Cell b

3.3174

Cell c

9.0429

α Angle

90.00

β Angle

93.40

γ Angle

90.00

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

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
9.80	9.0270	12.3	(0,0,1)
12.19	7.2593	19.9	(1,0,0)
15.20	5.8285	6.3	(1,0,-1)
22.57	3.9393	12.8	(1,0,-2)
23.82	3.7349	29.6	(1,0,2)
24.53	3.6296	11.7	(2,0,0)
25.91	3.4390	9.3	(2,0,-1)
26.88	3.3174	100.0	(0,1,0)
27.02	3.3004	23.1	(2,0,1)
28.67	3.1138	6.7	(0,1,1)
29.61	3.0172	16.5	(1,1,0)
29.69	3.0090	4.4	(0,0,3)
30.68	2.9143	3.3	(2,0,-2)
31.02	2.8831	6.3	(1,1,-1)
31.49	2.8406	1.3	(1,1,1)
31.50	2.8399	21.4	(1,0,-3)
32.89	2.7231	54.7	(1,0,3)
35.37	2.5375	34.1	(1,1,-2)
36.22	2.4803	53.5	(1,1,2)
36.70	2.4487	31.8	(2,1,0)
37.16	2.4198	42.6	(3,0,0)
37.68	2.3876	7.3	(2,1,-1)
37.68	2.3872	44.6	(2,0,-3)
37.92	2.3727	21.6	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.42310

eV/atom

Energy/atom

-29.18641

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1864

eV/atom

Volume/atom

19.80

Å³

c/a Ratio

1.2435

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hg · 0.455

Element Family

5d-TM

Solute Fraction

0.545

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0362

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6150

J/mol·K

Ω Parameter

0.2998

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.832%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2973

smaller = more stable mixing

VEC

8.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-31.049

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9432

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.494

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.455

Related Tasks

Related computation task IDs (1)

aaahaesy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202028

Reference Citation

The crystal structure and related material properties of Sc4Ni2Hg5 were obtained from the Materials Project database (MP-ID: mp-3202028, 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_Sc4Ni2Hg5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27207986
_cell_length_b   3.31736665
_cell_length_c   9.04290562
_cell_angle_alpha   90.00000000
_cell_angle_beta   93.40408414
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc4Ni2Hg5
_chemical_formula_sum   'Sc4 Ni2 Hg5'
_cell_volume   217.76754986
_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
  Sc  Sc0  1  0.29016590  0.50000100  0.06530175  1.0
  Sc  Sc1  1  0.68018639  0.50000100  0.33851193  1.0
  Sc  Sc2  1  0.31981261  0.50000100  0.66148807  1.0
  Sc  Sc3  1  0.70983410  0.50000100  0.93469825  1.0
  Ni  Ni4  1  0.57043640  0.00000000  0.13061539  1.0
  Ni  Ni5  1  0.42956360  0.00000000  0.86938361  1.0
  Hg  Hg6  1  0.94830116  0.00000000  0.16141605  1.0
  Hg  Hg7  1  0.33978212  0.00000000  0.35916707  1.0
  Hg  Hg8  1  0.00000000  0.00000000  0.50000000  1.0
  Hg  Hg9  1  0.66021888  0.00000000  0.64083193  1.0
  Hg  Hg10  1  0.05169884  0.00000000  0.83858395  1.0

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