TiPd

Traditional Materials TRA

MP-ID: mp-980094 · Space group: Pmma (#51)

Materials Project API

Basic Information

Formula

TiPd

MP-ID

mp-980094

Elements

Sites

Density

8.2857

g/cm³

Volume

61.84

Å³

Cell a

4.5705

Cell b

2.7751

Cell c

4.8758

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmma

Point Group

mmm

Crystal System

Orthorhombic

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 24)

2θ	d (Å)	I	hkl
18.19	4.8758	8.2	(0,0,1)
26.73	3.3345	24.4	(1,0,1)
32.26	2.7751	9.5	(0,1,0)
36.87	2.4379	23.5	(0,0,2)
37.28	2.4118	10.8	(0,1,1)
39.43	2.2852	35.6	(2,0,0)
42.00	2.1510	26.5	(1,0,2)
42.37	2.1330	100.0	(1,1,1)
43.75	2.0692	1.8	(2,0,1)
49.78	1.8315	2.2	(0,1,2)
51.83	1.7641	5.2	(2,1,0)
53.93	1.7001	6.3	(1,1,2)
55.08	1.6673	14.0	(2,0,2)
55.39	1.6588	6.6	(2,1,1)
56.63	1.6253	2.2	(0,0,3)
64.03	1.4542	2.3	(3,0,1)
65.29	1.4292	2.0	(2,1,2)
66.69	1.4024	11.1	(0,1,3)
67.50	1.3875	6.8	(0,2,0)
70.20	1.3407	4.7	(1,1,3)
71.19	1.3245	2.2	(2,0,3)
73.27	1.2920	4.8	(3,0,2)
73.53	1.2880	18.1	(3,1,1)
74.00	1.2811	3.0	(1,2,1)

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Energy Properties

Formation Energy/atom

-0.54148

eV/atom

Energy/atom

-18.49058

eV/atom

Energy above Hull

0.0125

eV/atom

Uncorrected Energy

-18.4906

eV/atom

Volume/atom

15.46

Å³

c/a Ratio

1.0668

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

151.922

GPa

G_VRH

87.665

GPa

Young's Modulus E

220.569

GPa

Poisson Ratio ν

0.258

Pugh Ratio K/G

1.733

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-3.545

Lame λ

93.479

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.781

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaaciqmz aaaegwbx aaaeuqqu aaafapuc aaafcbcw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980094

Reference Citation

The crystal structure and related material properties of TiPd were obtained from the Materials Project database (MP-ID: mp-980094, 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_TiPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57045186
_cell_length_b   2.77508999
_cell_length_c   4.87578130
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiPd
_chemical_formula_sum   'Ti2 Pd2'
_cell_volume   61.84155868
_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
  Ti  Ti0  1  0.25000100  0.00000000  0.20247686  1.0
  Ti  Ti1  1  0.75000000  0.00000000  0.79752114  1.0
  Pd  Pd2  1  0.25000100  0.50000000  0.68660348  1.0
  Pd  Pd3  1  0.75000000  0.50000000  0.31339452  1.0

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