In3Pd

Traditional Materials TRA

MP-ID: mp-1185043 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

In3Pd

MP-ID

mp-1185043

Elements

Sites

Density

8.3085

g/cm³

Volume

180.22

Å³

Cell a

6.5436

Cell b

6.5436

Cell c

4.8602

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

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 15)

2θ	d (Å)	I	hkl
31.58	2.8335	25.2	(2,0,-2,0)
36.71	2.4478	100.0	(2,0,-2,1)
36.99	2.4301	22.1	(0,0,0,2)
49.41	1.8446	14.0	(2,0,-2,2)
51.93	1.7607	1.1	(3,0,-3,1)
56.23	1.6359	18.2	(4,-2,-2,0)
65.93	1.4167	1.8	(4,0,-4,0)
66.48	1.4064	16.7	(2,0,-2,3)
69.06	1.3601	4.8	(4,-4,0,1)
69.06	1.3601	9.5	(4,0,-4,1)
69.23	1.3571	19.1	(4,-2,-2,2)
78.08	1.2239	1.1	(4,-4,0,2)
78.08	1.2239	2.2	(4,0,-4,2)
78.76	1.2150	2.3	(0,0,0,4)
87.32	1.1167	2.7	(2,0,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.12100

eV/atom

Energy/atom

-22.79506

eV/atom

Energy above Hull

0.2493

eV/atom

Uncorrected Energy

-3.4404

eV/atom

Volume/atom

22.53

Å³

c/a Ratio

0.7427

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.555

Family

Binary Alloy

Matrix Element

In · 0.750

Related Tasks

Related computation task IDs (5)

aaadoeif aaadusqs aaaeacfl aaaeqdne aaafbavj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1185043

Reference Citation

The crystal structure and related material properties of In3Pd were obtained from the Materials Project database (MP-ID: mp-1185043, 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_In3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54358625
_cell_length_b   6.54358625
_cell_length_c   4.86016600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000256
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In3Pd
_chemical_formula_sum   'In6 Pd2'
_cell_volume   180.22431609
_cell_formula_units_Z   2
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  0.82535900  0.17464100  0.75000000  1.0
  In  In1  1  0.34928200  0.17464100  0.75000000  1.0
  In  In2  1  0.82535900  0.65071800  0.75000000  1.0
  In  In3  1  0.17464100  0.82535900  0.25000000  1.0
  In  In4  1  0.65071800  0.82535900  0.25000000  1.0
  In  In5  1  0.17464100  0.34928200  0.25000000  1.0
  Pd  Pd6  1  0.66666700  0.33333300  0.25000000  1.0
  Pd  Pd7  1  0.33333300  0.66666700  0.75000000  1.0

Get direct link