ZrTcCl

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631405 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

ZrTcCl

MP-ID

mp-631405

Elements

Sites

Density

6.9463

g/cm³

Volume

53.71

Å³

Cell a

4.2350

Cell b

4.2350

Cell c

4.2350

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 9)

2θ	d (Å)	I	hkl
25.76	3.4579	7.4	(1,1,1)
29.84	2.9946	64.8	(1,1,0)
42.70	2.1175	100.0	(2,1,1)
50.54	1.8058	2.7	(2,2,1)
52.96	1.7289	17.4	(2,2,2)
61.98	1.4973	15.8	(2,2,0)
68.26	1.3740	1.0	(3,2,2)
70.29	1.3392	21.8	(3,2,1)
78.19	1.2226	31.6	(3,3,2)

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Energy Properties

Formation Energy/atom

0.41077

eV/atom

Energy/atom

-6.50819

eV/atom

Energy above Hull

1.5951

eV/atom

Uncorrected Energy

-6.3035

eV/atom

Volume/atom

17.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.333

Element Family

4d-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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.690%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7646

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.315

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (5)

aaadnsxw aaadtnsv aaadydhr aaaesaax aaafcksy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631405

Reference Citation

The crystal structure and related material properties of ZrTcCl were obtained from the Materials Project database (MP-ID: mp-631405, 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_ZrTcCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23502656
_cell_length_b   4.23502656
_cell_length_c   4.23502656
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTcCl
_chemical_formula_sum   'Zr1 Tc1 Cl1'
_cell_volume   53.70978546
_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
  Zr  Zr0  1  0.50000000  0.50000000  0.50000000  1.0
  Tc  Tc1  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl2  1  0.75000000  0.75000000  0.75000000  1.0

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