LiPd2Pb

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-30763 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

LiPd2Pb

MP-ID

mp-30763

Elements

Sites

Density

10.6245

g/cm³

Volume

66.73

Å³

Cell a

4.5529

Cell b

4.5529

Cell c

4.5529

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 8)

2θ	d (Å)	I	hkl
23.94	3.7174	52.7	(1,1,1)
39.59	2.2765	100.0	(2,1,1)
46.79	1.9414	27.7	(2,2,1)
57.23	1.6097	17.1	(2,2,0)
62.92	1.4772	11.7	(3,2,2)
71.83	1.3143	34.7	(3,1,0)
76.95	1.2391	9.0	(3,3,3)
85.27	1.1382	11.3	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.41987

eV/atom

Energy/atom

-4.41520

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.5737

eV/atom

Volume/atom

16.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

81.931

GPa

G_VRH

9.173

GPa

Young's Modulus E

26.529

GPa

Poisson Ratio ν

0.446

Pugh Ratio K/G

8.932

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

-35.224

Lame λ

75.816

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

-35.2240

Homogeneous Poisson ν

0.4460

Debye Temperature

123.3

Sound Velocity

1,058.3

m/s

Homogeneity

0.4460

Related Tasks

Related computation task IDs (5)

aaadmqqf aaadrmkt aaaegujm aaaeumxm aaafbvvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30763

Reference Citation

The crystal structure and related material properties of LiPd2Pb were obtained from the Materials Project database (MP-ID: mp-30763, 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_LiPd2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55289536
_cell_length_b   4.55289536
_cell_length_c   4.55289536
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPd2Pb
_chemical_formula_sum   'Li1 Pd2 Pb1'
_cell_volume   66.73413073
_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  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd1  1  0.25000000  0.25000000  0.25000000  1.0
  Pd  Pd2  1  0.75000000  0.75000000  0.75000000  1.0
  Pb  Pb3  1  -0.00000000  0.00000000  -0.00000000  1.0

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