ZrSiPt

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-972187 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

ZrSiPt

MP-ID

mp-972187

Elements

Sites

Density

10.6409

g/cm³

Volume

196.25

Å³

Cell a

6.6309

Cell b

3.9121

Cell c

7.5652

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

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
17.79	4.9866	49.8	(1,0,1)
23.52	3.7826	15.4	(0,0,2)
27.14	3.2856	33.4	(1,0,2)
29.01	3.0779	84.0	(1,1,1)
29.41	3.0367	6.5	(2,0,1)
35.49	2.5293	85.7	(2,1,0)
35.69	2.5160	100.0	(1,1,2)
36.02	2.4933	15.3	(2,0,2)
37.49	2.3988	48.1	(2,1,1)
38.18	2.3571	26.7	(1,0,3)
42.61	2.1216	49.8	(3,0,1)
42.66	2.1196	58.4	(0,1,3)
43.02	2.1026	28.4	(2,1,2)
44.90	2.0189	14.6	(1,1,3)
45.17	2.0071	31.7	(2,0,3)
46.42	1.9560	45.6	(0,2,0)
47.65	1.9084	11.0	(3,0,2)
48.11	1.8913	1.5	(0,0,4)
48.83	1.8650	8.1	(3,1,1)
50.09	1.8210	7.4	(1,2,1)
50.16	1.8188	13.9	(1,0,4)
51.15	1.7858	3.2	(2,1,3)
52.68	1.7375	3.8	(0,2,2)
53.42	1.7152	6.4	(3,1,2)

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Energy Properties

Formation Energy/atom

-1.24810

eV/atom

Energy/atom

-28.91853

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-28.9185

eV/atom

Volume/atom

16.35

Å³

c/a Ratio

1.1409

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

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

0.2936

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.661%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3904

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-60.737

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.595

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (5)

aaadnebz aaadsrgp aaaekoqw aaaeriux aaafienp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972187

Reference Citation

The crystal structure and related material properties of ZrSiPt were obtained from the Materials Project database (MP-ID: mp-972187, 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_ZrSiPt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63092860
_cell_length_b   3.91207884
_cell_length_c   7.56521774
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSiPt
_chemical_formula_sum   'Zr4 Si4 Pt4'
_cell_volume   196.24716083
_cell_formula_units_Z   4
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  0.47607728  0.75000000  0.17809131  1.0
  Zr  Zr1  1  0.97607728  0.75000000  0.32190969  1.0
  Zr  Zr2  1  0.02392172  0.24999900  0.67809031  1.0
  Zr  Zr3  1  0.52392272  0.24999900  0.82190969  1.0
  Si  Si4  1  0.76391066  0.24999900  0.12160563  1.0
  Si  Si5  1  0.26390966  0.24999900  0.37839437  1.0
  Si  Si6  1  0.73608934  0.75000000  0.62160663  1.0
  Si  Si7  1  0.23608934  0.75000000  0.87839337  1.0
  Pt  Pt8  1  0.14545019  0.24999900  0.06476109  1.0
  Pt  Pt9  1  0.64545019  0.24999900  0.43523891  1.0
  Pt  Pt10  1  0.35455081  0.75000000  0.56476009  1.0
  Pt  Pt11  1  0.85454981  0.75000000  0.93523991  1.0

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