PaPd7Pt

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3251128 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

PaPd7Pt

MP-ID

mp-3251128

Elements

Sites

Density

13.3777

g/cm³

Volume

145.36

Å³

Cell a

6.3220

Cell b

6.3220

Cell c

6.2699

α Angle

96.09

β Angle

96.09

γ Angle

142.13

Space Group

Fmm2

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
14.81	5.9800	2.5	(1,-1,0)
14.95	5.9248	9.2	(0,0,1)
21.11	4.2089	2.1	(1,-1,1)
24.13	3.6880	3.6	(1,0,-1)
30.17	2.9624	1.9	(0,0,2)
32.21	2.7794	4.8	(2,-1,-1)
32.21	2.7794	1.6	(1,-2,0)
32.34	2.7682	1.7	(1,0,-2)
38.88	2.3161	33.3	(2,-1,-2)
38.88	2.3161	100.0	(1,-2,2)
44.15	2.0514	23.3	(1,1,-1)
45.51	1.9933	21.3	(3,-3,0)
45.95	1.9750	20.7	(0,0,3)
46.87	1.9385	1.2	(1,1,-2)
48.17	1.8893	1.1	(3,-3,1)
49.99	1.8246	1.5	(2,-1,-3)
63.91	1.4566	1.0	(2,-1,-4)
65.27	1.4296	14.4	(4,-2,-1)
65.62	1.4227	14.2	(1,1,-4)
66.67	1.4030	13.5	(3,-3,3)
77.67	1.2293	13.1	(3,0,-3)
77.67	1.2293	4.4	(0,3,0)
79.62	1.2041	16.4	(5,-4,-2)
80.28	1.1959	16.0	(2,-1,-5)

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Energy Properties

Formation Energy/atom

-0.54658

eV/atom

Energy/atom

-32.66512

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.6651

eV/atom

Volume/atom

16.15

Å³

c/a Ratio

0.9918

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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

Pd · 0.778

Element Family

4d-TM

Solute Fraction

0.222

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6837

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.6846

J/mol·K

Ω Parameter

1.5237

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.471%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2245

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.914

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6224

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczjk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251128

Reference Citation

The crystal structure and related material properties of PaPd7Pt were obtained from the Materials Project database (MP-ID: mp-3251128, 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_PaPd7Pt
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32202366
_cell_length_b   6.32202342
_cell_length_c   6.26991028
_cell_angle_alpha   96.09405427
_cell_angle_beta   96.09405488
_cell_angle_gamma   142.13213226
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaPd7Pt
_chemical_formula_sum   'Pa1 Pd7 Pt1'
_cell_volume   145.36028079
_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
  Pa  Pa0  1  0.99999776  0.00000224  1.00000000  1.0
  Pd  Pd1  1  0.33279323  0.66720777  1.00000000  1.0
  Pd  Pd2  1  0.33313988  0.99968292  0.33282280  1.0
  Pd  Pd3  1  0.99936195  0.33151143  0.33087338  1.0
  Pd  Pd4  1  0.66783246  0.66867898  0.33651144  1.0
  Pd  Pd5  1  0.33132202  0.33216854  0.66348956  1.0
  Pd  Pd6  1  0.66848857  0.00063805  0.66912662  1.0
  Pd  Pd7  1  0.00031708  0.66686012  0.66717720  1.0
  Pt  Pt8  1  0.66674907  0.33325193  0.00000000  1.0

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