Zr8In4PdPt7

高熵材料 HEA

MP-ID: mp-3295949 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Zr8In4PdPt7

MP-ID

mp-3295949

Elements

Sites

Density

11.3803

g/cm³

Volume

388.29

Å³

Cell a

7.5296

Cell b

7.5296

Cell c

6.8488

α Angle

90.06

β Angle

90.06

γ Angle

90.07

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
11.75	7.5296	3.9	(1,0,0)
12.93	6.8488	1.8	(0,0,1)
16.64	5.3277	17.0	(1,-1,0)
16.66	5.3207	28.5	(1,1,0)
17.50	5.0690	1.9	(1,0,-1)
17.51	5.0639	10.1	(1,0,1)
21.13	4.2052	2.2	(1,-1,1)
21.13	4.2047	2.7	(1,1,-1)
26.02	3.4244	55.4	(0,0,2)
26.46	3.3691	26.7	(2,-1,0)
26.48	3.3656	25.5	(2,1,0)
29.54	3.0237	1.1	(2,-1,-1)
29.56	3.0222	1.0	(2,1,-1)
33.64	2.6638	10.2	(2,-2,0)
33.69	2.6604	16.0	(2,2,0)
35.42	2.5345	28.4	(2,0,-2)
35.45	2.5319	26.4	(2,0,2)
36.18	2.4827	8.4	(2,-2,1)
36.21	2.4811	4.2	(2,2,-1)
36.24	2.4786	4.0	(2,2,1)
37.44	2.4022	92.1	(2,-1,-2)
37.44	2.4020	86.7	(2,1,-2)
37.46	2.4011	88.3	(2,-1,2)
37.49	2.3987	90.3	(2,1,2)

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Energy Properties

Formation Energy/atom

-1.03644

eV/atom

Energy/atom

-33.82080

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.8208

eV/atom

Volume/atom

19.41

Å³

c/a Ratio

0.9096

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0041

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zr · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

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

0.4326

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.744%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4208

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.387

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8697

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnrh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295949

Reference Citation

The crystal structure and related material properties of Zr8In4PdPt7 were obtained from the Materials Project database (MP-ID: mp-3295949, 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_Zr8In4PdPt7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52955682
_cell_length_b   7.52955682
_cell_length_c   6.84880727
_cell_angle_alpha   90.05849658
_cell_angle_beta   90.05849658
_cell_angle_gamma   90.07483556
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr8In4PdPt7
_chemical_formula_sum   'Zr8 In4 Pd1 Pt7'
_cell_volume   388.28709007
_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  0.65376865  0.65376865  0.50105379  1.0
  Zr  Zr1  1  0.81243007  0.18578436  0.49932041  1.0
  Zr  Zr2  1  0.68668473  0.68668473  0.00036150  1.0
  Zr  Zr3  1  0.84408202  0.15053341  0.00118466  1.0
  Zr  Zr4  1  0.18578436  0.81243007  0.49932041  1.0
  Zr  Zr5  1  0.31566977  0.31566977  0.00068769  1.0
  Zr  Zr6  1  0.15053341  0.84408202  0.00118466  1.0
  Zr  Zr7  1  0.34903273  0.34903273  0.49792198  1.0
  In  In8  1  0.99963119  0.49919158  0.25065970  1.0
  In  In9  1  0.49748224  0.00062183  0.74984048  1.0
  In  In10  1  0.49919158  0.99963119  0.25065970  1.0
  In  In11  1  0.00062183  0.49748224  0.74984048  1.0
  Pd  Pd12  1  0.13207767  0.13207767  0.71415199  1.0
  Pt  Pt13  1  0.63054712  0.36979206  0.21731687  1.0
  Pt  Pt14  1  0.36963124  0.63077602  0.78284220  1.0
  Pt  Pt15  1  0.87206098  0.87206098  0.71901672  1.0
  Pt  Pt16  1  0.63077602  0.36963124  0.78284220  1.0
  Pt  Pt17  1  0.36979206  0.63054712  0.21731687  1.0
  Pt  Pt18  1  0.13059890  0.13059890  0.28033730  1.0
  Pt  Pt19  1  0.86960343  0.86960343  0.28413837  1.0

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