HoTlPd

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30732 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HoTlPd

MP-ID

mp-30732

Elements

Sites

Density

12.0578

g/cm³

Volume

196.55

Å³

Cell a

7.7747

Cell b

7.7747

Cell c

3.7546

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
13.15	6.7331	1.7	(1,0,-1,0)
22.88	3.8874	5.0	(2,-1,-1,0)
23.70	3.7546	3.0	(0,0,0,1)
26.48	3.3666	1.0	(2,0,-2,0)
33.17	2.7006	100.0	(2,-1,-1,1)
35.27	2.5449	47.0	(3,-1,-2,0)
35.83	2.5065	60.2	(2,0,-2,1)
40.18	2.2444	39.8	(3,0,-3,0)
42.93	2.1066	19.9	(3,-1,-2,1)
47.18	1.9264	2.3	(3,0,-3,1)
48.49	1.8773	18.6	(0,0,0,2)
48.76	1.8674	10.3	(4,-1,-3,0)
53.05	1.7261	6.8	(4,-2,-2,1)
54.26	1.6905	1.2	(2,-1,-1,2)
54.51	1.6833	4.4	(4,0,-4,0)
54.91	1.6720	3.3	(1,3,-4,1)
54.91	1.6720	6.5	(4,-1,-3,1)
59.88	1.5447	3.1	(3,2,-5,0)
59.88	1.5447	1.6	(5,-2,-3,0)
60.25	1.5360	5.7	(4,0,-4,1)
61.37	1.5107	19.3	(3,-1,-2,2)
63.29	1.4693	2.3	(5,-1,-4,0)
64.74	1.4400	19.5	(3,0,-3,2)
65.32	1.4285	31.1	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.72520

eV/atom

Energy/atom

-37.06557

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.0656

eV/atom

Volume/atom

21.84

Å³

c/a Ratio

0.4829

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

Ho · 0.333

Element Family

Lanthanide

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

1.9765

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.493%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3985

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.376

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.390

Family

Ho-rich Multi-Component

Matrix Element

Ho · 0.333

Related Tasks

Related computation task IDs (5)

aaadneqa aaadsrky aaaemavf aaaeubfr aaafskgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30732

Reference Citation

The crystal structure and related material properties of HoTlPd were obtained from the Materials Project database (MP-ID: mp-30732, 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_HoTlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.77473097
_cell_length_b   7.77473106
_cell_length_c   3.75460533
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999965
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoTlPd
_chemical_formula_sum   'Ho3 Tl3 Pd3'
_cell_volume   196.54666117
_cell_formula_units_Z   3
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
  Ho  Ho0  1  0.59794028  -0.00000000  0.50000000  1.0
  Ho  Ho1  1  0.40205972  0.40205972  0.50000000  1.0
  Ho  Ho2  1  -0.00000000  0.59794028  0.50000000  1.0
  Tl  Tl3  1  0.26846594  -0.00000000  -0.00000000  1.0
  Tl  Tl4  1  0.73153406  0.73153406  0.00000000  1.0
  Tl  Tl5  1  -0.00000000  0.26846594  0.00000000  1.0
  Pd  Pd6  1  0.33333300  0.66666700  0.00000000  1.0
  Pd  Pd7  1  0.66666700  0.33333300  0.00000000  1.0
  Pd  Pd8  1  0.00000000  -0.00000000  0.50000000  1.0

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