Sc11(TcHg)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293019 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Sc11(TcHg)2

MP-ID

mp-3293019

Elements

Sites

Density

5.5473

g/cm³

Volume

653.57

Å³

Cell a

9.6808

Cell b

9.6808

Cell c

9.8703

α Angle

59.35

β Angle

59.35

γ Angle

61.30

Space Group

I4/mmm

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
13.20	6.7086	7.7	(1,1,0)
17.97	4.9352	10.4	(1,1,2)
22.36	3.9754	100.0	(2,0,0)
25.53	3.4897	27.2	(2,0,2)
26.57	3.3543	9.5	(2,2,0)
28.84	3.0959	3.4	(1,-1,2)
28.84	3.0959	3.4	(3,1,2)
31.62	2.8300	2.1	(2,-1,-1)
32.27	2.7742	15.4	(3,1,0)
33.41	2.6823	11.1	(2,-1,2)
33.82	2.6502	2.4	(0,3,0)
33.82	2.6502	7.3	(3,3,3)
34.64	2.5894	3.7	(3,2,0)
36.41	2.4676	49.1	(2,2,4)
37.18	2.4183	48.1	(0,2,-2)
37.18	2.4183	48.1	(4,2,2)
38.19	2.3567	1.7	(2,-2,1)
38.56	2.3349	1.2	(2,-1,-2)
38.70	2.3265	2.6	(3,0,3)
38.89	2.3159	3.3	(1,-3,0)
38.89	2.3159	1.1	(3,-1,0)
40.89	2.2071	6.1	(3,1,4)
43.15	2.0965	51.5	(2,-2,2)
44.48	2.0369	18.4	(2,4,0)

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Energy Properties

Formation Energy/atom

-0.26199

eV/atom

Energy/atom

-18.66521

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.6652

eV/atom

Volume/atom

21.79

Å³

c/a Ratio

1.0196

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2451

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000380

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.733

Element Family

3d-TM

Solute Fraction

0.267

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7648

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.3582

J/mol·K

Ω Parameter

0.9842

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2622

smaller = more stable mixing

VEC

4.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6961

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.580

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.733

Related Tasks

Related computation task IDs (1)

aaahfjip

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293019

Reference Citation

The crystal structure and related material properties of Sc11(TcHg)2 were obtained from the Materials Project database (MP-ID: mp-3293019, 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_Sc11(TcHg)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.68075021
_cell_length_b   9.68075136
_cell_length_c   9.87034132
_cell_angle_alpha   59.35001673
_cell_angle_beta   59.35001268
_cell_angle_gamma   61.29996930
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc11(TcHg)2
_chemical_formula_sum   'Sc22 Tc4 Hg4'
_cell_volume   653.57478009
_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
  Sc  Sc0  1  0.80974447  0.80974447  0.19025553  1.0
  Sc  Sc1  1  0.19580798  0.80419202  0.19580798  1.0
  Sc  Sc2  1  0.80419202  0.19580798  0.19580798  1.0
  Sc  Sc3  1  0.19025553  0.19025553  0.80974447  1.0
  Sc  Sc4  1  0.80419202  0.19580798  0.80419202  1.0
  Sc  Sc5  1  0.19580798  0.80419202  0.80419202  1.0
  Sc  Sc6  1  0.61217389  0.61217389  0.15666031  1.0
  Sc  Sc7  1  0.61898991  0.15666031  0.61217389  1.0
  Sc  Sc8  1  0.15666031  0.61898991  0.61217389  1.0
  Sc  Sc9  1  0.61217389  0.61217389  0.61898991  1.0
  Sc  Sc10  1  0.38782611  0.38782611  0.84333969  1.0
  Sc  Sc11  1  0.38101009  0.84333969  0.38782611  1.0
  Sc  Sc12  1  0.84333969  0.38101009  0.38782611  1.0
  Sc  Sc13  1  0.38782611  0.38782611  0.38101009  1.0
  Sc  Sc14  1  0.85197948  0.85197948  0.47463283  1.0
  Sc  Sc15  1  0.82140721  0.47463283  0.85197948  1.0
  Sc  Sc16  1  0.47463283  0.82140721  0.85197948  1.0
  Sc  Sc17  1  0.85197948  0.85197948  0.82140721  1.0
  Sc  Sc18  1  0.14802052  0.14802052  0.52536717  1.0
  Sc  Sc19  1  0.17859279  0.52536717  0.14802052  1.0
  Sc  Sc20  1  0.52536717  0.17859279  0.14802052  1.0
  Sc  Sc21  1  0.14802052  0.14802052  0.17859279  1.0
  Tc  Tc22  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc23  1  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc24  1  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc25  1  0.50000000  0.50000000  0.00000000  1.0
  Hg  Hg26  1  0.50000000  0.00000000  0.50000000  1.0
  Hg  Hg27  1  0.00000000  0.50000000  0.50000000  1.0
  Hg  Hg28  1  0.00000000  0.50000000  0.00000000  1.0
  Hg  Hg29  1  0.50000000  0.00000000  0.00000000  1.0

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