InPd3

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1007664 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

InPd3

MP-ID

mp-1007664

Elements

Sites

Density

11.2280

g/cm³

Volume

64.20

Å³

Cell a

4.1323

Cell b

4.1323

Cell c

4.7620

α Angle

115.72

β Angle

115.72

γ Angle

90.00

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

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 19)

2θ	d (Å)	I	hkl
39.04	2.3073	50.0	(1,1,-2)
39.04	2.3071	100.0	(1,-1,1)
39.05	2.3068	50.0	(1,1,0)
43.82	2.0662	71.7	(2,0,-1)
48.42	1.8798	26.6	(0,0,2)
63.69	1.4610	11.5	(2,-2,0)
63.70	1.4610	11.5	(2,2,-2)
67.34	1.3905	19.3	(2,0,-3)
67.35	1.3903	19.3	(2,0,1)
77.30	1.2344	12.9	(3,1,-3)
77.30	1.2344	12.9	(3,-1,-2)
77.30	1.2343	12.9	(3,-1,0)
77.31	1.2342	12.9	(3,1,-1)
83.86	1.1537	5.3	(2,2,-4)
83.87	1.1536	10.6	(2,-2,2)
83.89	1.1534	5.3	(2,2,0)
84.03	1.1518	5.3	(1,1,-4)
84.04	1.1517	10.5	(1,-1,3)
84.05	1.1516	5.3	(1,1,2)

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Energy Properties

Formation Energy/atom

-0.48665

eV/atom

Energy/atom

-23.35164

eV/atom

Energy above Hull

0.0056

eV/atom

Uncorrected Energy

-23.3516

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

1.1524

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

143.481

GPa

G_VRH

47.548

GPa

Young's Modulus E

128.455

GPa

Poisson Ratio ν

0.351

Pugh Ratio K/G

3.018

Vickers Hardness Est.

2.260

GPa

Ductility

Brittle

Anisotropy

1.140

Lame λ

111.782

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

1.1400

Homogeneous Poisson ν

0.3510

Debye Temperature

273.0

Sound Velocity

2,313.9

m/s

Homogeneity

0.3510

Related Tasks

Related computation task IDs (5)

aaacitsb aaaehcwq aaaeqqoi aaaexxih aaafxhln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1007664

Reference Citation

The crystal structure and related material properties of InPd3 were obtained from the Materials Project database (MP-ID: mp-1007664, 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   4.13230794
_cell_length_b   4.13230794
_cell_length_c   4.76196334
_cell_angle_alpha   115.72096979
_cell_angle_beta   115.72096979
_cell_angle_gamma   90.00315899
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InPd3
_chemical_formula_sum   'In1 Pd3'
_cell_volume   64.19708346
_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  0.25000104  0.74999896  0.50000000  1.0
  Pd  Pd2  1  0.74999896  0.25000104  0.50000000  1.0
  Pd  Pd3  1  0.50000000  0.50000000  0.00000000  1.0

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