Zr10AlPdPb6

高熵材料 HEA

MP-ID: mp-3295928 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Zr10AlPdPb6

MP-ID

mp-3295928

Elements

Sites

Density

9.4820

g/cm³

Volume

400.84

Å³

Cell a

8.8293

Cell b

8.8293

Cell c

5.9372

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.57	7.6464	4.3	(1,0,-1,0)
18.92	4.6895	2.0	(1,0,-1,1)
20.11	4.4147	8.9	(2,-1,-1,0)
23.27	3.8232	7.3	(2,0,-2,0)
25.14	3.5427	44.5	(2,-1,-1,1)
30.10	2.9686	27.2	(0,0,0,2)
30.94	2.8901	4.9	(3,-1,-2,0)
34.52	2.5986	92.2	(3,-1,-2,1)
35.21	2.5488	61.0	(3,0,-3,0)
35.21	2.5488	30.5	(3,-3,0,0)
36.47	2.4635	100.0	(2,-1,-1,2)
38.39	2.3448	8.0	(2,0,-2,2)
42.63	2.1207	2.7	(4,-1,-3,0)
42.63	2.1207	1.4	(4,-3,-1,0)
43.71	2.0708	1.1	(3,-1,-2,2)
43.75	2.0690	12.2	(4,-2,-2,1)
45.41	1.9972	40.6	(4,-1,-3,1)
46.99	1.9338	12.7	(3,0,-3,2)
50.54	1.8059	2.5	(1,1,-2,3)
50.54	1.8059	5.1	(2,-1,-1,3)
51.60	1.7713	21.5	(4,-2,-2,2)
52.14	1.7542	2.3	(5,-2,-3,0)
52.14	1.7542	1.1	(5,-3,-2,0)
53.07	1.7256	1.8	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.46172

eV/atom

Energy/atom

-33.51179

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.5118

eV/atom

Volume/atom

22.27

Å³

c/a Ratio

0.6725

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Zr · 0.556

Element Family

4d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0139

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4296

J/mol·K

Ω Parameter

0.6274

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.523%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4711

smaller = more stable mixing

VEC

4.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.634

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7314

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnqm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295928

Reference Citation

The crystal structure and related material properties of Zr10AlPdPb6 were obtained from the Materials Project database (MP-ID: mp-3295928, 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_Zr10AlPdPb6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.82930176
_cell_length_b   8.82930195
_cell_length_c   5.93723059
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999186
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr10AlPdPb6
_chemical_formula_sum   'Zr10 Al1 Pd1 Pb6'
_cell_volume   400.83654766
_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  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr1  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr2  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr3  1  0.66666700  0.33333300  0.50000000  1.0
  Zr  Zr4  1  0.73511215  0.73511215  0.74975834  1.0
  Zr  Zr5  1  0.26488785  0.00000000  0.74975834  1.0
  Zr  Zr6  1  0.00000000  0.26488785  0.74975834  1.0
  Zr  Zr7  1  0.26488785  0.26488785  0.25024166  1.0
  Zr  Zr8  1  0.73511215  1.00000000  0.25024166  1.0
  Zr  Zr9  1  1.00000000  0.73511215  0.25024166  1.0
  Al  Al10  1  0.00000000  0.00000000  0.50000000  1.0
  Pd  Pd11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.38552807  0.38552807  0.75057032  1.0
  Pb  Pb13  1  0.61447193  1.00000000  0.75057032  1.0
  Pb  Pb14  1  1.00000000  0.61447193  0.75057032  1.0
  Pb  Pb15  1  0.61447193  0.61447193  0.24942968  1.0
  Pb  Pb16  1  0.38552807  0.00000000  0.24942968  1.0
  Pb  Pb17  1  0.00000000  0.38552807  0.24942968  1.0

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