Li2H2Pd

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-644389 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Li2H2Pd

MP-ID

mp-644389

Elements

Sites

Density

4.1860

g/cm³

Volume

48.52

Å³

Cell a

5.5625

Cell b

5.5625

Cell c

5.5625

α Angle

147.87

β Angle

147.87

γ Angle

46.08

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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 20)

2θ	d (Å)	I	hkl
17.32	5.1188	99.5	(1,1,-1)
30.31	2.9484	100.0	(1,0,0)
35.06	2.5594	15.0	(2,2,-2)
39.42	2.2860	59.9	(2,1,-1)
41.48	2.1771	28.6	(0,0,1)
45.26	2.0034	33.2	(1,1,0)
53.72	1.7063	6.2	(3,3,-3)
53.77	1.7049	22.1	(3,2,-2)
55.41	1.6583	15.9	(2,2,-1)
60.10	1.5394	9.3	(1,-1,1)
63.06	1.4742	12.2	(2,0,0)
68.80	1.3646	17.8	(1,0,1)
70.07	1.3430	10.9	(3,3,-2)
71.40	1.3210	7.4	(4,3,-3)
71.52	1.3192	7.3	(3,1,-1)
74.09	1.2797	2.2	(4,4,-4)
74.28	1.2769	18.3	(2,1,0)
84.83	1.1430	6.4	(4,2,-2)
84.86	1.1426	11.6	(3,2,-1)
88.66	1.1032	5.6	(4,4,-3)

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Energy Properties

Formation Energy/atom

-0.47749

eV/atom

Energy/atom

-7.40631

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.4063

eV/atom

Volume/atom

9.70

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

42.316

GPa

G_VRH

29.177

GPa

Young's Modulus E

71.173

GPa

Poisson Ratio ν

0.220

Pugh Ratio K/G

1.450

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.410

Lame λ

22.865

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.400

Element Family

N/A

Solute Fraction

0.600

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.415

Family

Li-rich Multi-Component

Matrix Element

Li · 0.400

Related Tasks

Related computation task IDs (5)

aaachrvj aaaeguxo aaaeusch aaafarmg aaafjgss

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644389

Reference Citation

The crystal structure and related material properties of Li2H2Pd were obtained from the Materials Project database (MP-ID: mp-644389, 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_Li2H2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56251059
_cell_length_b   5.56251059
_cell_length_c   5.56251059
_cell_angle_alpha   147.86723889
_cell_angle_beta   147.86723889
_cell_angle_gamma   46.08138689
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2H2Pd
_chemical_formula_sum   'Li2 H2 Pd1'
_cell_volume   48.52275961
_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  0.64517055  0.64517055  0.00000000  1.0
  Li  Li1  1  0.35482945  0.35482945  -0.00000000  1.0
  H  H2  1  0.83666128  0.83666128  -0.00000000  1.0
  H  H3  1  0.16333872  0.16333872  0.00000000  1.0
  Pd  Pd4  1  -0.00000000  -0.00000000  0.00000000  1.0

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