Sc2Hg2C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202132 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Sc2Hg2C

MP-ID

mp-3202132

Elements

Sites

Density

8.7394

g/cm³

Volume

95.59

Å³

Cell a

3.3738

Cell b

3.3738

Cell c

9.6975

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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
9.12	9.6975	100.0	(0,0,0,1)
27.59	3.2325	17.0	(0,0,0,3)
30.60	2.9218	10.6	(0,1,-1,0)
30.60	2.9218	21.2	(1,0,-1,0)
31.99	2.7976	18.2	(0,1,-1,1)
31.99	2.7976	36.4	(1,0,-1,1)
35.88	2.5026	45.7	(0,1,-1,2)
35.88	2.5026	91.4	(1,0,-1,2)
37.08	2.4244	26.2	(0,0,0,4)
41.67	2.1676	6.8	(0,1,-1,3)
41.67	2.1676	13.5	(1,0,-1,3)
46.84	1.9395	1.8	(0,0,0,5)
48.81	1.8657	14.0	(1,-1,0,4)
48.81	1.8657	7.0	(1,0,-1,4)
54.39	1.6869	9.5	(1,-2,1,0)
54.39	1.6869	9.5	(1,1,-2,0)
54.39	1.6869	9.5	(2,-1,-1,0)
55.27	1.6619	3.2	(1,-2,1,1)
55.27	1.6619	3.2	(1,1,-2,1)
55.27	1.6619	3.2	(2,-1,-1,1)
56.99	1.6159	8.5	(1,-1,0,5)
56.99	1.6159	4.3	(1,0,-1,5)
62.06	1.4955	7.5	(1,1,-2,3)
62.06	1.4955	3.7	(2,-1,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.52000

eV/atom

Energy/atom

-26.81597

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8160

eV/atom

Volume/atom

19.12

Å³

c/a Ratio

2.8744

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0348

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.2252

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.886%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4506

smaller = more stable mixing

VEC

6.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-61.688

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.400

Related Tasks

Related computation task IDs (1)

aaahaewy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202132

Reference Citation

The crystal structure and related material properties of Sc2Hg2C were obtained from the Materials Project database (MP-ID: mp-3202132, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Sc2Hg2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.37378583
_cell_length_b   3.37378730
_cell_length_c   9.69749703
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2Hg2C
_chemical_formula_sum   'Sc2 Hg2 C1'
_cell_volume   95.59287359
_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  0.33333300  0.66666600  0.37526577  1.0
  Sc  Sc1  1  0.66666500  0.33333300  0.62473523  1.0
  Hg  Hg2  1  0.66666500  0.33333300  0.13112842  1.0
  Hg  Hg3  1  0.33333300  0.66666600  0.86887158  1.0
  C  C4  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link