TmScHg2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-980392 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

TmScHg2

MP-ID

mp-980392

Elements

Sites

Density

11.1767

g/cm³

Volume

91.38

Å³

Cell a

5.0573

Cell b

5.0559

Cell c

5.0488

α Angle

60.23

β Angle

59.97

γ Angle

59.94

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 24)

2θ	d (Å)	I	hkl
21.50	4.1338	13.5	(0,1,0)
21.52	4.1292	13.4	(0,0,1)
21.54	4.1250	13.8	(1,1,1)
21.55	4.1242	13.8	(1,0,0)
24.85	3.5826	22.2	(1,1,0)
24.88	3.5786	22.2	(1,0,1)
24.99	3.5639	22.0	(0,1,1)
35.41	2.5350	100.0	(0,1,-1)
35.50	2.5287	99.3	(2,1,1)
35.51	2.5279	99.2	(1,2,1)
35.54	2.5261	99.0	(1,-1,0)
35.55	2.5254	98.9	(1,0,-1)
35.56	2.5244	98.8	(1,1,2)
41.79	2.1613	2.6	(1,2,0)
41.82	2.1599	2.6	(1,1,-1)
41.83	2.1594	2.6	(1,-1,1)
41.86	2.1583	2.6	(1,0,2)
41.86	2.1581	2.5	(2,2,1)
41.88	2.1572	2.5	(2,1,0)
41.90	2.1561	2.5	(2,0,1)
41.91	2.1557	2.5	(2,1,2)
41.98	2.1524	2.7	(0,2,1)
42.01	2.1506	2.4	(1,2,2)
42.02	2.1504	2.7	(0,1,2)

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Energy Properties

Formation Energy/atom

-0.51980

eV/atom

Energy/atom

-36.83359

eV/atom

Energy above Hull

0.0037

eV/atom

Uncorrected Energy

-36.8336

eV/atom

Volume/atom

22.85

Å³

c/a Ratio

0.9983

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

72.216

GPa

G_VRH

28.405

GPa

Young's Modulus E

75.337

GPa

Poisson Ratio ν

0.326

Pugh Ratio K/G

2.542

Vickers Hardness Est.

1.755

GPa

Ductility

Brittle

Anisotropy

0.849

Lame λ

53.279

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

0.6366

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.187%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3497

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.920

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.466

Family

Hg-rich Multi-Component

Matrix Element

Hg · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8490

Homogeneous Poisson ν

0.3260

Debye Temperature

208.6

Sound Velocity

1,786.7

m/s

Homogeneity

0.3260

Related Tasks

Related computation task IDs (5)

aaadnubl aaadului aaaektra aaaetcoe aaafjdhl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980392

Reference Citation

The crystal structure and related material properties of TmScHg2 were obtained from the Materials Project database (MP-ID: mp-980392, 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_TmScHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05734356
_cell_length_b   5.05585231
_cell_length_c   5.04879006
_cell_angle_alpha   60.23236470
_cell_angle_beta   59.97070145
_cell_angle_gamma   59.94264040
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmScHg2
_chemical_formula_sum   'Tm1 Sc1 Hg2'
_cell_volume   91.38190729
_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
  Tm  Tm0  1  0.75003793  0.74999206  0.74986108  1.0
  Sc  Sc1  1  0.24998634  0.25001003  0.25000524  1.0
  Hg  Hg2  1  0.99964051  0.00029813  0.00044824  1.0
  Hg  Hg3  1  0.50033523  0.49969777  0.49968643  1.0

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