ZrPd3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-30842 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

ZrPd3

MP-ID

mp-30842

Elements

Sites

Density

10.6234

g/cm³

Volume

256.65

Å³

Cell a

5.6517

Cell b

5.6517

Cell c

9.2780

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
36.72	2.4473	8.0	(2,0,-2,0)
36.72	2.4472	4.0	(2,-2,0,0)
38.03	2.3663	43.4	(2,0,-2,1)
38.03	2.3663	21.7	(2,-2,0,1)
38.82	2.3195	54.7	(0,0,0,4)
41.73	2.1645	100.0	(2,0,-2,2)
41.73	2.1645	50.0	(2,-2,0,2)
47.37	1.9191	22.9	(2,0,-2,3)
47.37	1.9191	11.5	(2,-2,0,3)
54.51	1.6835	5.0	(2,0,-2,4)
54.51	1.6835	2.5	(2,-2,0,4)
62.85	1.4786	9.6	(2,0,-2,5)
62.85	1.4786	4.8	(2,-2,0,5)
66.13	1.4129	11.0	(2,2,-4,0)
66.13	1.4129	21.9	(4,-2,-2,0)
72.28	1.3072	18.9	(2,0,-2,6)
72.28	1.3072	9.5	(2,-2,0,6)
78.91	1.2131	4.9	(4,0,-4,1)
78.91	1.2131	2.4	(4,-4,0,1)
79.42	1.2067	12.9	(2,2,-4,4)
79.42	1.2067	25.8	(4,-2,-2,4)
81.32	1.1832	13.7	(4,0,-4,2)
81.32	1.1832	6.8	(4,-4,0,2)
82.82	1.1655	4.4	(2,0,-2,7)

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Energy Properties

Formation Energy/atom

-0.85150

eV/atom

Energy/atom

-23.75929

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.7593

eV/atom

Volume/atom

16.04

Å³

c/a Ratio

1.6416

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

170.268

GPa

G_VRH

80.861

GPa

Young's Modulus E

209.430

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.106

Vickers Hardness Est.

7.932

GPa

Ductility

Brittle

Anisotropy

0.075

Lame λ

116.361

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.750

Element Family

4d-TM

Solute Fraction

0.250

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0750

Homogeneous Poisson ν

0.2950

Debye Temperature

363.5

Sound Velocity

3,079.7

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (5)

aaadmzrt aaadtflm aaaekzpe aaaeudnd aaafdbno

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30842

Reference Citation

The crystal structure and related material properties of ZrPd3 were obtained from the Materials Project database (MP-ID: mp-30842, 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_ZrPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65168429
_cell_length_b   5.65168433
_cell_length_c   9.27798234
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99944350
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrPd3
_chemical_formula_sum   'Zr4 Pd12'
_cell_volume   256.65066795
_cell_formula_units_Z   4
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
  Zr  Zr0  1  0.66666600  0.33333400  0.75000000  1.0
  Zr  Zr1  1  0.33333400  0.66666600  0.25000000  1.0
  Zr  Zr2  1  0.00000000  0.00000000  0.50000000  1.0
  Zr  Zr3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Pd  Pd4  1  0.50000000  0.50000000  -0.00000000  1.0
  Pd  Pd5  1  0.50000000  0.00000000  0.50000000  1.0
  Pd  Pd6  1  0.83025473  0.66050946  0.25000100  1.0
  Pd  Pd7  1  0.16974527  0.83025473  0.74999900  1.0
  Pd  Pd8  1  0.66050946  0.83025473  0.74999900  1.0
  Pd  Pd9  1  0.33949054  0.16974527  0.25000100  1.0
  Pd  Pd10  1  0.83025473  0.16974527  0.25000100  1.0
  Pd  Pd11  1  0.16974527  0.33949054  0.74999900  1.0
  Pd  Pd12  1  -0.00000000  0.50000000  -0.00000000  1.0
  Pd  Pd13  1  0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd14  1  0.50000000  0.50000000  0.50000000  1.0
  Pd  Pd15  1  0.50000000  -0.00000000  -0.00000000  1.0

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