HfZr7(InPt2)4

High-Entropy Materials HEA

MP-ID: mp-3296453 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HfZr7(InPt2)4

MP-ID

mp-3296453

Elements

Sites

Density

12.1612

g/cm³

Volume

387.38

Å³

Cell a

7.5276

Cell b

7.5276

Cell c

6.8364

α Angle

90.00

β Angle

90.00

γ Angle

90.25

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.76	7.5275	2.2	(1,0,0)
11.76	7.5275	2.2	(0,1,0)
12.95	6.8364	1.9	(0,0,1)
16.62	5.3343	35.1	(1,-1,0)
16.69	5.3113	19.1	(1,1,0)
17.52	5.0608	9.0	(1,0,1)
17.52	5.0608	9.0	(0,1,1)
26.07	3.4182	51.2	(0,0,2)
26.43	3.3722	27.1	(2,-1,0)
26.52	3.3606	11.5	(2,1,0)
26.52	3.3606	11.5	(1,2,0)
29.62	3.0159	1.9	(2,1,1)
33.60	2.6671	15.2	(2,-2,0)
33.75	2.6556	11.7	(2,2,0)
35.48	2.5304	56.4	(2,0,2)
36.15	2.4847	5.5	(2,-2,1)
36.29	2.4754	8.0	(2,2,1)
37.46	2.4006	94.3	(2,-1,2)
37.46	2.4006	94.3	(1,-2,2)
37.53	2.3964	100.0	(2,1,2)
37.53	2.3964	100.0	(1,2,2)
37.74	2.3835	51.7	(3,-1,0)
37.74	2.3835	51.7	(1,-3,0)
37.84	2.3773	48.3	(3,1,0)

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Energy Properties

Formation Energy/atom

-1.07410

eV/atom

Energy/atom

-36.40491

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.4049

eV/atom

Volume/atom

19.37

Å³

c/a Ratio

0.9082

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

Pt · 0.400

Element Family

5d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2056

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0236

J/mol·K

Ω Parameter

0.4569

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.640%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4267

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.881

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfokr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296453

Reference Citation

The crystal structure and related material properties of HfZr7(InPt2)4 were obtained from the Materials Project database (MP-ID: mp-3296453, 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_HfZr7(InPt2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52756215
_cell_length_b   7.52755921
_cell_length_c   6.83641415
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.24763677
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfZr7(InPt2)4
_chemical_formula_sum   'Hf1 Zr7 In4 Pt8'
_cell_volume   387.37611380
_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  0.18399600  0.18399580  0.50000000  1.0
  Zr  Zr1  1  0.15246371  0.15246334  0.00000000  1.0
  Zr  Zr2  1  0.84794938  0.84794927  0.00000000  1.0
  Zr  Zr3  1  0.65254441  0.34777128  0.50000000  1.0
  Zr  Zr4  1  0.34777113  0.65254411  0.50000000  1.0
  Zr  Zr5  1  0.68572428  0.31392320  0.00000000  1.0
  Zr  Zr6  1  0.31392256  0.68572350  0.00000000  1.0
  Zr  Zr7  1  0.81416121  0.81416147  0.50000000  1.0
  In  In8  1  0.50025994  0.00005805  0.24992006  1.0
  In  In9  1  0.50025994  0.00005805  0.75007994  1.0
  In  In10  1  0.00005793  0.50026005  0.24992029  1.0
  In  In11  1  0.00005793  0.50026005  0.75007971  1.0
  Pt  Pt12  1  0.36804600  0.36804573  0.21990373  1.0
  Pt  Pt13  1  0.63015592  0.63015664  0.78313663  1.0
  Pt  Pt14  1  0.63015592  0.63015664  0.21686337  1.0
  Pt  Pt15  1  0.87069152  0.13152216  0.71605222  1.0
  Pt  Pt16  1  0.87069152  0.13152216  0.28394778  1.0
  Pt  Pt17  1  0.36804600  0.36804573  0.78009627  1.0
  Pt  Pt18  1  0.13152185  0.87069089  0.28394783  1.0
  Pt  Pt19  1  0.13152185  0.87069089  0.71605217  1.0

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