HfZrCl2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203067 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

HfZrCl2

MP-ID

mp-3203067

Elements

Sites

Density

6.1349

g/cm³

Volume

92.20

Å³

Cell a

9.3780

Cell b

9.3780

Cell c

9.3780

α Angle

20.93

β Angle

20.93

γ Angle

20.93

Space Group

R3m

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

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
9.65	9.1694	100.0	(1,1,1)
19.36	4.5847	7.6	(2,2,2)
29.22	3.0565	5.4	(3,3,3)
30.47	2.9340	5.4	(0,1,0)
30.47	2.9340	5.4	(1,0,0)
30.47	2.9340	5.4	(0,0,1)
31.00	2.8852	1.7	(1,0,1)
31.00	2.8852	1.7	(1,1,0)
31.00	2.8852	1.7	(0,1,1)
33.03	2.7118	22.9	(1,2,1)
33.03	2.7118	22.9	(2,1,1)
33.03	2.7118	22.9	(1,1,2)
34.49	2.6004	3.4	(2,1,2)
34.49	2.6004	6.7	(2,2,1)
38.14	2.3597	5.6	(2,3,2)
38.14	2.3597	11.3	(3,2,2)
39.30	2.2923	9.7	(4,4,4)
40.27	2.2393	34.0	(3,3,2)
45.06	2.0121	1.1	(3,4,3)
45.06	2.0121	2.2	(4,3,3)
47.67	1.9078	7.7	(4,4,3)
47.67	1.9078	3.8	(3,4,4)
49.72	1.8339	4.0	(5,5,5)
53.27	1.7196	1.4	(4,5,4)

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Energy Properties

Formation Energy/atom

-1.45187

eV/atom

Energy/atom

-21.50339

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.5034

eV/atom

Volume/atom

23.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Cl · 0.500

Element Family

Metalloid-Nonmetal

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.930%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9226

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.500

Related Tasks

Related computation task IDs (1)

aaahaggx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203067

Reference Citation

The crystal structure and related material properties of HfZrCl2 were obtained from the Materials Project database (MP-ID: mp-3203067, 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_HfZrCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.37802643
_cell_length_b   9.37802678
_cell_length_c   9.37802591
_cell_angle_alpha   20.93386858
_cell_angle_beta   20.93385970
_cell_angle_gamma   20.93386801
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZrCl2
_chemical_formula_sum   'Hf1 Zr1 Cl2'
_cell_volume   92.19554237
_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  0.62432425  0.62432425  0.62432425  1.0
  Zr  Zr1  1  0.37530403  0.37530403  0.37530403  1.0
  Cl  Cl2  1  0.89481714  0.89481714  0.89481714  1.0
  Cl  Cl3  1  0.10555459  0.10555459  0.10555459  1.0

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