TiPd2

Traditional Materials TRA

MP-ID: mp-1018121 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

TiPd2

MP-ID

mp-1018121

Elements

Sites

Density

9.1991

g/cm³

Volume

47.06

Å³

Cell a

4.9617

Cell b

4.9617

Cell c

4.9617

α Angle

141.46

β Angle

141.46

γ Angle

55.64

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 16)

2θ	d (Å)	I	hkl
20.24	4.3882	3.1	(1,1,-1)
29.10	3.0682	20.1	(1,0,0)
38.89	2.3156	61.6	(0,0,1)
41.14	2.1941	4.1	(2,2,-2)
41.39	2.1817	100.0	(2,1,-1)
44.23	2.0480	1.8	(1,1,0)
56.18	1.6374	20.4	(1,-1,1)
57.90	1.5927	6.1	(2,2,-1)
63.61	1.4627	6.1	(3,3,-3)
64.51	1.4446	4.4	(1,0,1)
71.96	1.3123	3.2	(3,1,-1)
72.13	1.3096	36.5	(2,1,0)
77.13	1.2367	13.8	(3,3,-2)
82.36	1.1709	3.5	(4,3,-3)
83.49	1.1578	6.3	(0,0,2)
89.94	1.0909	9.6	(4,2,-2)

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Energy Properties

Formation Energy/atom

-0.64808

eV/atom

Energy/atom

-20.26764

eV/atom

Energy above Hull

0.0013

eV/atom

Uncorrected Energy

-6.7153

eV/atom

Volume/atom

15.69

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

160.261

GPa

G_VRH

99.939

GPa

Young's Modulus E

248.220

GPa

Poisson Ratio ν

0.242

Pugh Ratio K/G

1.604

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-3.386

Lame λ

93.635

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.702

Family

Binary Alloy

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (5)

aaacilze aaadxxlk aaaeunqv aaafamto aaafwxdd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018121

Reference Citation

The crystal structure and related material properties of TiPd2 were obtained from the Materials Project database (MP-ID: mp-1018121, 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_TiPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96172684
_cell_length_b   4.96172684
_cell_length_c   4.96172684
_cell_angle_alpha   141.46176052
_cell_angle_beta   141.46176052
_cell_angle_gamma   55.64040264
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd2
_chemical_formula_sum   'Ti1 Pd2'
_cell_volume   47.06067820
_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
  Ti  Ti0  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.65686500  0.65686500  0.00000000  1.0
  Pd  Pd2  1  0.34313500  0.34313500  0.00000000  1.0

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