LuPaInNi2

高熵材料 HEA

MP-ID: mp-3251276 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LuPaInNi2

MP-ID

mp-3251276

Elements

Sites

Density

10.8878

g/cm³

Volume

97.34

Å³

Cell a

7.1562

Cell b

7.1562

Cell c

3.4564

α Angle

90.00

β Angle

90.00

γ Angle

146.64

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
12.91	6.8551	12.5	(1,-1,0)
22.60	3.9352	8.5	(1,0,0)
25.78	3.4564	6.8	(0,0,1)
26.00	3.4275	15.4	(2,-2,0)
28.93	3.0863	6.4	(1,-1,1)
29.23	3.0551	61.8	(2,-1,0)
34.54	2.5969	100.0	(1,0,1)
36.93	2.4338	62.1	(2,-2,1)
39.36	2.2891	52.7	(2,-1,1)
39.43	2.2850	18.9	(3,-3,0)
39.51	2.2807	21.1	(3,-2,0)
44.09	2.0540	31.6	(1,1,0)
46.13	1.9676	1.1	(2,0,0)
47.71	1.9061	1.2	(3,-3,1)
47.78	1.9036	9.1	(3,-2,1)
51.71	1.7679	13.6	(4,-3,0)
51.77	1.7658	2.4	(1,1,1)
51.90	1.7619	5.0	(3,-1,0)
52.99	1.7282	18.3	(0,0,2)
53.47	1.7138	2.8	(4,-4,0)
53.60	1.7099	2.5	(2,0,1)
58.65	1.5740	24.0	(4,-3,1)
58.83	1.5697	32.2	(3,-1,1)
59.94	1.5431	3.3	(2,-2,2)

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Energy Properties

Formation Energy/atom

-0.50109

eV/atom

Energy/atom

-32.79668

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.7967

eV/atom

Volume/atom

19.47

Å³

c/a Ratio

0.4830

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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

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

2.4076

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.132%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2514

smaller = more stable mixing

VEC

6.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczpc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251276

Reference Citation

The crystal structure and related material properties of LuPaInNi2 were obtained from the Materials Project database (MP-ID: mp-3251276, 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_LuPaInNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15616932
_cell_length_b   7.15616956
_cell_length_c   3.45639524
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   146.63976188
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuPaInNi2
_chemical_formula_sum   'Lu1 Pa1 In1 Ni2'
_cell_volume   97.33506657
_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  0.63679735  0.36320265  0.50000000  1.0
  Pa  Pa1  1  0.35051528  0.64948472  0.50000000  1.0
  In  In2  1  0.00367269  0.99632731  0.00000000  1.0
  Ni  Ni3  1  0.20084613  0.79915387  0.00000000  1.0
  Ni  Ni4  1  0.80816854  0.19183146  0.00000000  1.0

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