ZrPa3(SiPt)4

High-Entropy Materials HEA

MP-ID: mp-3294853 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

ZrPa3(SiPt)4

MP-ID

mp-3294853

Elements

Sites

Density

12.5797

g/cm³

Volume

221.37

Å³

Cell a

4.2182

Cell b

7.1039

Cell c

7.3874

α Angle

90.02

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
11.98	7.3874	6.8	(0,0,1)
12.46	7.1039	7.4	(0,1,0)
17.32	5.1212	1.8	(0,1,-1)
17.32	5.1198	2.6	(0,1,1)
21.06	4.2182	2.4	(1,0,0)
24.09	3.6937	4.3	(0,0,2)
24.30	3.6631	17.4	(1,0,1)
24.54	3.6270	6.8	(1,1,0)
27.21	3.2775	12.3	(0,1,-2)
27.21	3.2768	32.6	(0,1,2)
27.39	3.2559	67.9	(1,1,-1)
27.40	3.2556	26.1	(1,1,1)
27.87	3.2015	2.7	(0,2,-1)
27.87	3.2008	6.4	(0,2,1)
32.21	2.7789	1.2	(1,0,2)
32.97	2.7170	13.7	(1,2,0)
34.66	2.5881	37.0	(1,1,-2)
34.66	2.5877	36.0	(1,1,2)
35.04	2.5606	38.1	(0,2,-2)
35.05	2.5599	41.7	(0,2,2)
35.19	2.5502	100.0	(1,2,-1)
35.20	2.5498	89.4	(1,2,1)
38.00	2.3680	1.2	(0,3,0)
38.70	2.3268	11.3	(0,1,-3)

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Energy Properties

Formation Energy/atom

-1.02528

eV/atom

Energy/atom

-42.22226

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-42.2223

eV/atom

Volume/atom

18.45

Å³

c/a Ratio

1.7513

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8463

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.9695

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.001%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3388

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.737

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmbd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294853

Reference Citation

The crystal structure and related material properties of ZrPa3(SiPt)4 were obtained from the Materials Project database (MP-ID: mp-3294853, 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_ZrPa3(SiPt)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21823502
_cell_length_b   7.10386363
_cell_length_c   7.38735230
_cell_angle_alpha   90.01597004
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPa3(SiPt)4
_chemical_formula_sum   'Zr1 Pa3 Si4 Pt4'
_cell_volume   221.36766409
_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  0.75000000  0.00255696  0.80134129  1.0
  Pa  Pa1  1  0.25000000  0.00137430  0.19822879  1.0
  Pa  Pa2  1  0.25000000  0.50400969  0.29796874  1.0
  Pa  Pa3  1  0.75000000  0.49894478  0.70917763  1.0
  Si  Si4  1  0.75000000  0.28469024  0.08376340  1.0
  Si  Si5  1  0.75000000  0.80581566  0.41188515  1.0
  Si  Si6  1  0.25000000  0.18930473  0.59613142  1.0
  Si  Si7  1  0.25000000  0.72613655  0.90515789  1.0
  Pt  Pt8  1  0.75000000  0.68380656  0.08242999  1.0
  Pt  Pt9  1  0.75000000  0.21106478  0.41712751  1.0
  Pt  Pt10  1  0.25000000  0.80524998  0.58065708  1.0
  Pt  Pt11  1  0.25000000  0.28704575  0.91612910  1.0

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