InPd3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-31337 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

InPd3

MP-ID

mp-31337

Elements

Sites

Density

11.2212

g/cm³

Volume

64.24

Å³

Cell a

4.0015

Cell b

4.0066

Cell c

4.0066

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
38.95	2.3122	100.0	(1,1,1)
45.27	2.0033	16.2	(0,0,2)
45.27	2.0033	16.2	(0,2,0)
45.33	2.0008	16.1	(2,0,0)
65.94	1.4166	10.2	(0,2,2)
65.99	1.4157	10.2	(2,0,2)
65.99	1.4157	10.2	(2,2,0)
79.32	1.2079	12.0	(1,1,3)
79.32	1.2079	12.0	(1,3,1)
79.41	1.2068	12.0	(3,1,1)
83.64	1.1561	10.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-0.46056

eV/atom

Energy/atom

-23.32555

eV/atom

Energy above Hull

0.0317

eV/atom

Uncorrected Energy

-23.3256

eV/atom

Volume/atom

16.06

Å³

c/a Ratio

1.0013

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

143.036

GPa

G_VRH

37.467

GPa

Young's Modulus E

103.375

GPa

Poisson Ratio ν

0.380

Pugh Ratio K/G

3.818

Vickers Hardness Est.

0.475

GPa

Ductility

Brittle

Anisotropy

2.449

Lame λ

118.058

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

2.4490

Homogeneous Poisson ν

0.3800

Debye Temperature

243.3

Sound Velocity

2,062.7

m/s

Homogeneity

0.3800

Related Tasks

Related computation task IDs (5)

aaadmpvd aaadryxh aaaempnz aaaeustq aaafilgx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31337

Reference Citation

The crystal structure and related material properties of InPd3 were obtained from the Materials Project database (MP-ID: mp-31337, 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_InPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.00151542
_cell_length_b   4.00659572
_cell_length_c   4.00659880
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPd3
_chemical_formula_sum   'In1 Pd3'
_cell_volume   64.23561318
_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
  In  In0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Pd  Pd1  1  0.50000000  0.50000000  -0.00000000  1.0
  Pd  Pd2  1  -0.00000000  0.50000000  0.50000000  1.0
  Pd  Pd3  1  0.50000000  -0.00000000  0.50000000  1.0

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