LuPaNi2Pb

高熵材料 HEA

MP-ID: mp-3251159 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LuPaNi2Pb

MP-ID

mp-3251159

Elements

Sites

Density

12.1230

g/cm³

Volume

100.07

Å³

Cell a

7.2517

Cell b

7.2517

Cell c

3.4388

α Angle

90.00

β Angle

90.00

γ Angle

146.40

Space Group

Amm2

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
12.75	6.9422	1.5	(1,-1,0)
22.15	4.0130	1.9	(1,0,0)
25.66	3.4711	4.2	(2,-2,0)
28.73	3.1069	35.4	(1,-2,0)
28.73	3.1069	35.4	(2,-1,0)
28.98	3.0815	13.9	(1,-1,1)
34.34	2.6112	100.0	(1,0,1)
36.79	2.4429	59.5	(2,-2,1)
38.90	2.3150	10.9	(2,-3,0)
38.90	2.3150	10.9	(3,-2,0)
38.92	2.3141	20.4	(3,-3,0)
39.07	2.3054	10.7	(1,-2,1)
39.07	2.3054	10.7	(2,-1,1)
43.16	2.0960	30.0	(1,1,0)
47.34	1.9204	7.8	(2,-3,1)
47.34	1.9204	7.8	(3,-2,1)
50.93	1.7929	3.3	(3,-4,0)
50.93	1.7929	3.3	(4,-3,0)
52.74	1.7355	2.8	(4,-4,0)
52.83	1.7331	2.9	(0,2,1)
52.83	1.7331	2.9	(2,0,1)
53.28	1.7194	16.2	(0,0,2)
57.98	1.5907	16.2	(1,-3,1)
57.98	1.5907	16.2	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.46583

eV/atom

Energy/atom

-39.50273

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-39.5027

eV/atom

Volume/atom

20.01

Å³

c/a Ratio

0.4742

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

2.7760

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.623%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3673

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

6.242

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251159

Reference Citation

The crystal structure and related material properties of LuPaNi2Pb were obtained from the Materials Project database (MP-ID: mp-3251159, 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_LuPaNi2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.25168182
_cell_length_b   7.25168288
_cell_length_c   3.43876840
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.40005440
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuPaNi2Pb
_chemical_formula_sum   'Lu1 Pa1 Ni2 Pb1'
_cell_volume   100.07195277
_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
  Lu  Lu0  1  0.36025987  0.63974013  0.50000000  1.0
  Pa  Pa1  1  0.65089377  0.34910623  0.50000000  1.0
  Ni  Ni2  1  0.79687681  0.20312319  0.00000000  1.0
  Ni  Ni3  1  0.19606019  0.80393981  0.00000000  1.0
  Pb  Pb4  1  0.99590836  0.00409164  0.00000000  1.0

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