K2H4Pd

弹性数据 ELA

MP-ID: mp-643257 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

K2H4Pd

MP-ID

mp-643257

Elements

Sites

Density

2.4265

g/cm³

Volume

129.10

Å³

Cell a

5.6043

Cell b

5.6043

Cell c

5.6043

α Angle

117.28

β Angle

117.28

γ Angle

94.78

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 24)

2θ	d (Å)	I	hkl
19.19	4.6247	100.0	(1,0,0)
21.54	4.1248	1.9	(0,0,1)
23.45	3.7940	1.3	(1,1,-1)
30.65	2.9166	43.3	(1,-1,1)
32.05	2.7924	81.3	(1,1,0)
36.42	2.4670	36.0	(1,0,1)
38.81	2.3206	15.9	(2,1,-1)
43.90	2.0624	16.6	(0,0,2)
47.96	1.8970	6.4	(2,2,-2)
48.32	1.8836	7.7	(2,-1,1)
50.24	1.8159	14.2	(2,1,0)
55.38	1.6590	30.7	(2,0,1)
58.00	1.5902	13.0	(3,1,-1)
58.32	1.5823	9.5	(1,0,2)
60.01	1.5416	4.0	(3,0,0)
63.32	1.4687	3.6	(3,2,-2)
63.83	1.4583	5.0	(2,-2,2)
67.03	1.3962	8.6	(2,2,0)
67.32	1.3908	5.9	(2,-1,2)
68.89	1.3629	5.7	(2,1,1)
71.99	1.3118	4.8	(3,2,-1)
72.46	1.3044	6.6	(1,-1,3)
73.22	1.2927	6.5	(1,1,2)
77.27	1.2348	4.0	(3,0,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.35757

eV/atom

Energy/atom

-7.33148

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.3315

eV/atom

Volume/atom

18.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

3.178

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

14.628

GPa

G_VRH

8.069

GPa

Young's Modulus E

20.447

GPa

Poisson Ratio ν

0.267

Pugh Ratio K/G

1.813

Vickers Hardness Est.

0.382

GPa

Ductility

Brittle

Anisotropy

0.269

Lame λ

9.249

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2690

Homogeneous Poisson ν

0.2670

Debye Temperature

276.6

Sound Velocity

2,028.6

m/s

Homogeneity

0.2670

Related Tasks

Related computation task IDs (6)

aaabngmi aaacmxtk aaaelvka aaaenhcl aaaezqmt aaafsbjh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643257

Reference Citation

The crystal structure and related material properties of K2H4Pd were obtained from the Materials Project database (MP-ID: mp-643257, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_K2H4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60427794
_cell_length_b   5.60427794
_cell_length_c   5.60427794
_cell_angle_alpha   117.27755816
_cell_angle_beta   117.27755816
_cell_angle_gamma   94.78385677
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2H4Pd
_chemical_formula_sum   'K2 H4 Pd1'
_cell_volume   129.09882107
_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
  K  K0  1  0.25000000  0.75000000  0.50000000  1.0
  K  K1  1  0.75000000  0.25000000  0.50000000  1.0
  H  H2  1  0.19980584  0.19980584  0.39961067  1.0
  H  H3  1  0.80019416  0.80019416  0.60038933  1.0
  H  H4  1  0.19980584  0.80019416  -0.00000000  1.0
  H  H5  1  0.80019416  0.19980584  0.00000000  1.0
  Pd  Pd6  1  -0.00000000  0.00000000  0.00000000  1.0

Get direct link