PrHo(ZnPb)2

高熵材料 HEA

MP-ID: mp-3293945 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrHo(ZnPb)2

MP-ID

mp-3293945

Elements

Sites

Density

9.4503

g/cm³

Volume

299.08

Å³

Cell a

4.5565

Cell b

4.5565

Cell c

16.6344

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
10.64	8.3172	2.1	(0,0,0,2)
21.37	4.1586	3.5	(0,0,0,4)
23.17	3.8395	7.7	(1,-1,0,1)
23.17	3.8395	3.9	(1,0,-1,1)
27.75	3.2150	39.9	(1,0,-1,3)
31.25	2.8625	100.0	(1,0,-1,4)
35.29	2.5435	1.5	(1,0,-1,5)
39.56	2.2782	22.6	(1,-2,1,0)
39.56	2.2782	45.3	(2,-1,-1,0)
43.52	2.0793	8.3	(0,0,0,8)
44.51	2.0357	25.4	(1,0,-1,7)
45.39	1.9980	1.1	(1,-2,1,4)
45.39	1.9980	2.2	(2,-1,-1,4)
46.34	1.9593	2.1	(2,0,-2,1)
49.01	1.8588	8.7	(2,0,-2,3)
49.55	1.8395	2.4	(1,0,-1,8)
51.25	1.7826	25.3	(2,0,-2,4)
54.85	1.6738	1.2	(1,0,-1,9)
60.26	1.5358	19.5	(2,-1,-1,8)
61.04	1.5180	9.9	(2,0,-2,7)
62.53	1.4855	1.2	(3,-1,-2,1)
64.72	1.4403	5.1	(3,-2,-1,3)
64.72	1.4403	2.6	(3,-1,-2,3)
66.18	1.4121	8.0	(1,0,-1,11)

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Energy Properties

Formation Energy/atom

-0.57412

eV/atom

Energy/atom

-32.68691

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.6869

eV/atom

Volume/atom

24.92

Å³

c/a Ratio

3.6507

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

Zn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

2.7542

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.766%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4730

smaller = more stable mixing

VEC

7.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.698

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfksf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293945

Reference Citation

The crystal structure and related material properties of PrHo(ZnPb)2 were obtained from the Materials Project database (MP-ID: mp-3293945, 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_PrHo(ZnPb)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55645815
_cell_length_b   4.55645867
_cell_length_c   16.63441659
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000304
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrHo(ZnPb)2
_chemical_formula_sum   'Pr2 Ho2 Zn4 Pb4'
_cell_volume   299.08388495
_cell_formula_units_Z   2
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
  Pr  Pr0  1  0.00000000  0.00000000  0.50000000  1.0
  Pr  Pr1  1  0.00000000  0.00000000  0.00000000  1.0
  Ho  Ho2  1  0.00000000  0.00000000  0.25000000  1.0
  Ho  Ho3  1  0.00000000  0.00000000  0.75000000  1.0
  Zn  Zn4  1  0.33333300  0.66666700  0.33074638  1.0
  Zn  Zn5  1  0.66666700  0.33333300  0.66925362  1.0
  Zn  Zn6  1  0.66666700  0.33333300  0.83074638  1.0
  Zn  Zn7  1  0.33333300  0.66666700  0.16925362  1.0
  Pb  Pb8  1  0.33333300  0.66666700  0.88319784  1.0
  Pb  Pb9  1  0.66666700  0.33333300  0.11680216  1.0
  Pb  Pb10  1  0.66666700  0.33333300  0.38319784  1.0
  Pb  Pb11  1  0.33333300  0.66666700  0.61680216  1.0

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