Tm2TlHg

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-981381 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Tm2TlHg

MP-ID

mp-981381

Elements

Sites

Density

12.3232

g/cm³

Volume

100.10

Å³

Cell a

5.2117

Cell b

5.2117

Cell c

5.2117

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

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 5)

2θ	d (Å)	I	hkl
34.42	2.6058	100.0	(2,1,1)
49.47	1.8426	18.2	(2,2,0)
61.65	1.5045	37.9	(3,3,2)
72.55	1.3029	11.8	(4,2,2)
82.83	1.1654	16.9	(4,3,1)

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Energy Properties

Formation Energy/atom

-0.47861

eV/atom

Energy/atom

-43.67591

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-43.6759

eV/atom

Volume/atom

25.02

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.500

Element Family

Lanthanide

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

3.8910

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.892%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3106

smaller = more stable mixing

VEC

10.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.470

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.429

Family

Tm-rich Multi-Component

Matrix Element

Tm · 0.500

Related Tasks

Related computation task IDs (5)

aaadnwcd aaadwbxu aaaeilxo aaaetcma aaafcxgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-981381

Reference Citation

The crystal structure and related material properties of Tm2TlHg were obtained from the Materials Project database (MP-ID: mp-981381, 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…

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Raw CIF Data

# generated using pymatgen
data_Tm2TlHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21168962
_cell_length_b   5.21168962
_cell_length_c   5.21168962
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2TlHg
_chemical_formula_sum   'Tm2 Tl1 Hg1'
_cell_volume   100.09690109
_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  0.00000000  -0.00000000  -0.00000000  1.0
  Tm  Tm1  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl2  1  0.75000000  0.75000000  0.75000000  1.0
  Hg  Hg3  1  0.25000100  0.25000100  0.25000100  1.0

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