Ho2ZnTc3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294852 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ho2ZnTc3

MP-ID

mp-3294852

Elements

Sites

Density

10.5748

g/cm³

Volume

216.47

Å³

Cell a

5.2452

Cell b

5.2452

Cell c

9.0853

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
19.54	4.5425	3.8	(1,0,-1,0)
21.88	4.0630	1.2	(1,-1,0,1)
27.77	3.2121	7.9	(1,0,-1,2)
34.19	2.6226	12.3	(2,-1,-1,0)
34.19	2.6226	24.6	(1,1,-2,0)
35.63	2.5198	100.0	(1,0,-1,3)
39.68	2.2713	8.9	(0,0,0,4)
39.68	2.2713	53.2	(2,-1,-1,2)
39.68	2.2713	26.6	(1,-2,1,2)
39.68	2.2713	10.8	(2,0,-2,0)
39.68	2.2713	5.4	(0,2,-2,0)
40.96	2.2034	49.2	(2,0,-2,1)
40.96	2.2034	24.6	(0,2,-2,1)
44.60	2.0315	8.3	(1,0,-1,4)
44.60	2.0315	1.8	(2,0,-2,2)
44.60	2.0315	3.7	(2,-2,0,2)
53.36	1.7169	1.3	(2,-1,-1,4)
54.38	1.6871	1.4	(1,0,-1,5)
54.38	1.6871	2.8	(1,-1,0,5)
57.37	1.6060	1.3	(3,-1,-2,2)
57.37	1.6060	2.5	(2,1,-3,2)
61.21	1.5142	6.9	(0,0,0,6)
61.21	1.5142	2.3	(3,0,-3,0)
61.21	1.5142	4.6	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.29528

eV/atom

Energy/atom

-25.72316

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.7232

eV/atom

Volume/atom

18.04

Å³

c/a Ratio

1.7321

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

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

Tc · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.808%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2997

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.465

Family

Tc-rich Multi-Component

Matrix Element

Tc · 0.500

Related Tasks

Related computation task IDs (1)

aaahfmbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294852

Reference Citation

The crystal structure and related material properties of Ho2ZnTc3 were obtained from the Materials Project database (MP-ID: mp-3294852, 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_Ho2ZnTc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24522757
_cell_length_b   5.24522662
_cell_length_c   9.08527193
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999981
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ho2ZnTc3
_chemical_formula_sum   'Ho4 Zn2 Tc6'
_cell_volume   216.46972011
_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
  Ho  Ho0  1  0.33333300  0.66666700  0.42978583  1.0
  Ho  Ho1  1  0.66666700  0.33333300  0.57021417  1.0
  Ho  Ho2  1  0.66666700  0.33333300  0.92978583  1.0
  Ho  Ho3  1  0.33333300  0.66666700  0.07021417  1.0
  Zn  Zn4  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn5  1  0.00000000  0.00000000  0.00000000  1.0
  Tc  Tc6  1  0.82963266  0.17036734  0.25000000  1.0
  Tc  Tc7  1  0.82963266  0.65926431  0.25000000  1.0
  Tc  Tc8  1  0.34073569  0.17036734  0.25000000  1.0
  Tc  Tc9  1  0.17036734  0.82963266  0.75000000  1.0
  Tc  Tc10  1  0.17036734  0.34073569  0.75000000  1.0
  Tc  Tc11  1  0.65926431  0.82963266  0.75000000  1.0

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