Hf7Pd4Pt17

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295484 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Hf7Pd4Pt17

MP-ID

mp-3295484

Elements

Sites

Density

18.5073

g/cm³

Volume

447.86

Å³

Cell a

5.6519

Cell b

5.6490

Cell c

16.2002

α Angle

89.95

β Angle

90.00

γ Angle

120.02

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
5.46	16.2002	9.6	(0,0,0,1)
10.92	8.1001	6.4	(0,0,0,2)
16.42	5.4001	2.1	(0,0,0,3)
21.23	4.1852	1.1	(0,1,-1,-2)
27.53	3.2400	1.2	(0,0,0,5)
36.73	2.4469	1.5	(2,-2,0,0)
36.73	2.4469	1.5	(2,0,-2,0)
36.75	2.4457	1.4	(0,2,-2,0)
37.16	2.4197	3.2	(2,-2,0,-1)
37.16	2.4197	3.2	(2,0,-2,1)
37.19	2.4179	3.2	(0,2,-2,-1)
38.42	2.3427	5.1	(2,-2,0,-2)
38.42	2.3427	5.1	(2,0,-2,2)
38.44	2.3421	48.4	(2,-2,0,2)
38.44	2.3421	48.4	(2,0,-2,-2)
38.44	2.3419	48.6	(0,2,-2,2)
38.46	2.3406	5.0	(0,2,-2,-2)
38.92	2.3143	100.0	(0,0,0,7)
40.46	2.2292	10.0	(2,-2,0,-3)
40.46	2.2292	10.0	(2,0,-2,3)
40.47	2.2287	30.8	(0,2,-2,3)
40.48	2.2284	31.1	(2,-2,0,3)
40.48	2.2284	31.1	(2,0,-2,-3)
40.51	2.2270	10.4	(0,2,-2,-3)

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Energy Properties

Formation Energy/atom

-1.14201

eV/atom

Energy/atom

-46.97033

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-46.9703

eV/atom

Volume/atom

15.99

Å³

c/a Ratio

2.8663

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pt · 0.607

Element Family

5d-TM

Solute Fraction

0.393

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9275

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7114

J/mol·K

Ω Parameter

0.3455

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.159%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4186

smaller = more stable mixing

VEC

8.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-47.474

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8443

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmzk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295484

Reference Citation

The crystal structure and related material properties of Hf7Pd4Pt17 were obtained from the Materials Project database (MP-ID: mp-3295484, 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_Hf7Pd4Pt17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65190682
_cell_length_b   5.64897139
_cell_length_c   16.20022239
_cell_angle_alpha   89.94948716
_cell_angle_beta   89.99999657
_cell_angle_gamma   120.01721229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf7Pd4Pt17
_chemical_formula_sum   'Hf7 Pd4 Pt17'
_cell_volume   447.85806613
_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  0.00059525  0.00119050  0.71898066  1.0
  Hf  Hf1  1  0.66682404  0.33364708  0.85566248  1.0
  Hf  Hf2  1  0.33329179  0.66658458  0.14402582  1.0
  Hf  Hf3  1  0.99990399  0.99980698  0.28131665  1.0
  Hf  Hf4  1  0.66596076  0.33192151  0.42968422  1.0
  Hf  Hf5  1  0.99988410  0.99976919  0.00000434  1.0
  Hf  Hf6  1  0.33345371  0.66690841  0.57034067  1.0
  Pd  Pd7  1  0.83364144  0.66728387  0.57135426  1.0
  Pd  Pd8  1  0.50011946  0.00023892  0.99984342  1.0
  Pd  Pd9  1  0.50032481  0.50032243  0.99998831  1.0
  Pd  Pd10  1  0.99999862  0.50032243  0.99998831  1.0
  Pt  Pt11  1  0.33275227  0.16646871  0.57137837  1.0
  Pt  Pt12  1  0.16900707  0.33801514  0.85868026  1.0
  Pt  Pt13  1  0.16590882  0.33181765  0.42940558  1.0
  Pt  Pt14  1  0.16593569  0.83252960  0.42896686  1.0
  Pt  Pt15  1  0.50099669  0.00199239  0.71267069  1.0
  Pt  Pt16  1  0.66659391  0.83252960  0.42896686  1.0
  Pt  Pt17  1  0.16962780  0.83044783  0.85809664  1.0
  Pt  Pt18  1  0.66082003  0.83044783  0.85809664  1.0
  Pt  Pt19  1  0.83075895  0.16953016  0.14159445  1.0
  Pt  Pt20  1  0.83371544  0.16646871  0.57137837  1.0
  Pt  Pt21  1  0.50078619  0.50065169  0.71305299  1.0
  Pt  Pt22  1  0.33877121  0.16953016  0.14159445  1.0
  Pt  Pt23  1  0.83057894  0.66115788  0.14181132  1.0
  Pt  Pt24  1  0.49938687  0.50021510  0.28686870  1.0
  Pt  Pt25  1  0.49966843  0.99933786  0.28632798  1.0
  Pt  Pt26  1  0.00082722  0.50021510  0.28686870  1.0
  Pt  Pt27  1  0.99986650  0.50065169  0.71305299  1.0

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