HfMnTl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631324 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

HfMnTl

MP-ID

mp-631324

Elements

Sites

Density

10.7573

g/cm³

Volume

67.58

Å³

Cell a

4.5721

Cell b

4.5721

Cell c

4.5721

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 12)

2θ	d (Å)	I	hkl
23.84	3.7331	66.9	(1,1,1)
27.59	3.2330	4.5	(1,1,0)
39.42	2.2861	100.0	(2,1,1)
46.59	1.9496	35.0	(2,2,1)
48.79	1.8666	1.2	(2,2,2)
56.97	1.6165	17.1	(2,2,0)
62.62	1.4834	14.9	(3,2,2)
64.44	1.4458	1.5	(3,2,1)
71.48	1.3199	34.7	(3,3,2)
76.56	1.2444	11.3	(3,3,3)
84.82	1.1430	11.2	(4,2,2)
89.72	1.0929	12.0	(4,3,2)

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Energy Properties

Formation Energy/atom

0.94514

eV/atom

Energy/atom

-36.72621

eV/atom

Energy above Hull

1.0489

eV/atom

Uncorrected Energy

-6.2434

eV/atom

Volume/atom

22.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4618

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051220

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

3.3022

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.999%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1374

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.243

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.190

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (5)

aaaddlcn aaadnsjl aaaduqzn aaaetsjn aaafxcah

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631324

Reference Citation

The crystal structure and related material properties of HfMnTl were obtained from the Materials Project database (MP-ID: mp-631324, 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_HfMnTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57210719
_cell_length_b   4.57210719
_cell_length_c   4.57210719
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMnTl
_chemical_formula_sum   'Hf1 Mn1 Tl1'
_cell_volume   67.58249385
_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
  Hf  Hf0  1  0.25000000  0.25000000  0.25000000  1.0
  Mn  Mn1  1  0.50000000  0.50000000  0.50000000  1.0
  Tl  Tl2  1  0.00000000  0.00000000  0.00000000  1.0

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