LiPr8InPd23

高熵材料 HEA

MP-ID: mp-3293344 · Space group: P4mm (#99)

Materials Project API

Basic Information

Formula

LiPr8InPd23

MP-ID

mp-3293344

Elements

Sites

Density

9.9379

g/cm³

Volume

617.68

Å³

Cell a

8.4700

Cell b

8.5397

Cell c

8.5397

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4mm

Point Group

4mm

Crystal System

Tetragonal

Bravais Lattice

Stability

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
14.73	6.0137	1.3	(1,1,0)
29.59	3.0192	1.6	(0,2,2)
29.71	3.0068	7.0	(2,2,0)
31.43	2.8466	2.3	(0,3,0)
33.43	2.6806	1.0	(3,1,0)
36.55	2.4584	100.0	(2,2,2)
37.99	2.3685	4.2	(0,3,2)
38.09	2.3625	2.1	(2,3,0)
38.22	2.3551	2.5	(3,2,0)
39.51	2.2810	1.7	(1,3,2)
39.58	2.2770	2.2	(2,3,1)
39.70	2.2703	1.3	(3,2,1)
42.34	2.1349	37.1	(0,4,0)
42.70	2.1175	18.1	(4,0,0)
43.79	2.0672	2.8	(2,3,2)
43.91	2.0622	2.2	(3,2,2)
45.24	2.0046	1.3	(3,3,0)
50.18	1.8179	1.5	(2,3,3)
50.28	1.8145	2.4	(3,3,2)
58.47	1.5786	1.0	(4,3,2)
61.42	1.5096	10.2	(0,4,4)
61.70	1.5034	20.1	(4,4,0)
65.86	1.4181	1.9	(4,4,2)
69.63	1.3502	1.0	(0,6,2)

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Energy Properties

Formation Energy/atom

-0.78710

eV/atom

Energy/atom

-24.67459

eV/atom

Energy above Hull

0.0051

eV/atom

Uncorrected Energy

-24.6746

eV/atom

Volume/atom

18.72

Å³

c/a Ratio

1.0082

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

Pd · 0.697

Element Family

4d-TM

Solute Fraction

0.303

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8071

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.7099

J/mol·K

Ω Parameter

1.1832

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.722%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4821

smaller = more stable mixing

VEC

7.818

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.038

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5822

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjvc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293344

Reference Citation

The crystal structure and related material properties of LiPr8InPd23 were obtained from the Materials Project database (MP-ID: mp-3293344, 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_LiPr8InPd23
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.47000384
_cell_length_b   8.53968073
_cell_length_c   8.53968073
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPr8InPd23
_chemical_formula_sum   'Li1 Pr8 In1 Pd23'
_cell_volume   617.68474442
_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
  Li  Li0  1  0.26026273  0.50000000  0.50000000  1.0
  Pr  Pr1  1  0.25011904  0.24499017  0.24499017  1.0
  Pr  Pr2  1  0.74907321  0.74826274  0.74826274  1.0
  Pr  Pr3  1  0.74907321  0.74826274  0.25173726  1.0
  Pr  Pr4  1  0.74907321  0.25173726  0.74826274  1.0
  Pr  Pr5  1  0.25011904  0.24499017  0.75500983  1.0
  Pr  Pr6  1  0.25011904  0.75500983  0.24499017  1.0
  Pr  Pr7  1  0.25011904  0.75500983  0.75500983  1.0
  Pr  Pr8  1  0.74907321  0.25173726  0.25173726  1.0
  In  In9  1  0.99812364  0.00000000  0.00000000  1.0
  Pd  Pd10  1  0.26669311  0.50000000  0.00000000  1.0
  Pd  Pd11  1  0.73143259  0.50000000  0.00000000  1.0
  Pd  Pd12  1  0.00549273  0.26860787  0.50000000  1.0
  Pd  Pd13  1  0.50075389  0.26871546  0.00000000  1.0
  Pd  Pd14  1  0.00549273  0.73139213  0.50000000  1.0
  Pd  Pd15  1  0.50075389  0.73128454  0.00000000  1.0
  Pd  Pd16  1  0.50075389  0.00000000  0.26871546  1.0
  Pd  Pd17  1  0.26669311  0.00000000  0.50000000  1.0
  Pd  Pd18  1  0.50075389  0.00000000  0.73128454  1.0
  Pd  Pd19  1  0.73143259  0.00000000  0.50000000  1.0
  Pd  Pd20  1  0.00549273  0.50000000  0.26860787  1.0
  Pd  Pd21  1  0.00549273  0.50000000  0.73139213  1.0
  Pd  Pd22  1  0.74481842  0.50000000  0.50000000  1.0
  Pd  Pd23  1  0.49594647  0.25655199  0.50000000  1.0
  Pd  Pd24  1  0.49594647  0.74344801  0.50000000  1.0
  Pd  Pd25  1  0.49594647  0.50000000  0.25655199  1.0
  Pd  Pd26  1  0.49594647  0.50000000  0.74344801  1.0
  Pd  Pd27  1  0.31765321  0.00000000  0.00000000  1.0
  Pd  Pd28  1  0.68312014  0.00000000  0.00000000  1.0
  Pd  Pd29  1  0.99855726  0.31648306  0.00000000  1.0
  Pd  Pd30  1  0.99855726  0.68351694  0.00000000  1.0
  Pd  Pd31  1  0.99855726  0.00000000  0.31648306  1.0
  Pd  Pd32  1  0.99855726  0.00000000  0.68351694  1.0

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