Ti2H4Pd

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-980193 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Ti2H4Pd

MP-ID

mp-980193

Elements

Sites

Density

5.9980

g/cm³

Volume

57.08

Å³

Cell a

6.9280

Cell b

6.9280

Cell c

6.9280

α Angle

155.51

β Angle

155.51

γ Angle

34.91

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 22)

2θ	d (Å)	I	hkl
13.40	6.6090	34.9	(1,1,-1)
26.98	3.3045	2.0	(2,2,-2)
31.18	2.8688	12.7	(1,0,0)
36.76	2.4449	100.0	(2,1,-1)
40.97	2.2030	16.9	(3,3,-3)
43.55	2.0781	31.8	(0,0,1)
45.77	1.9824	8.1	(1,1,0)
46.19	1.9654	11.8	(3,2,-2)
51.98	1.7592	1.3	(2,2,-1)
55.63	1.6523	2.7	(4,4,-4)
61.32	1.5117	20.0	(3,3,-2)
63.29	1.4694	10.1	(1,-1,1)
65.02	1.4344	2.6	(2,0,0)
71.86	1.3138	10.6	(5,4,-4)
72.24	1.3079	2.4	(1,0,1)
73.18	1.2933	4.4	(4,4,-3)
75.48	1.2595	22.0	(2,1,0)
78.19	1.2225	9.3	(4,2,-2)
81.85	1.1769	4.4	(3,2,-1)
87.75	1.1123	3.7	(6,5,-5)
88.83	1.1015	1.3	(6,6,-6)
89.19	1.0980	2.8	(5,3,-3)

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Energy Properties

Formation Energy/atom

-0.31818

eV/atom

Energy/atom

-9.26910

eV/atom

Energy above Hull

0.1878

eV/atom

Uncorrected Energy

-5.3012

eV/atom

Volume/atom

8.15

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0129

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000230

μB/Å³

Elastic Properties

K_VRH

139.691

GPa

G_VRH

64.140

GPa

Young's Modulus E

166.879

GPa

Poisson Ratio ν

0.301

Pugh Ratio K/G

2.178

Vickers Hardness Est.

6.177

GPa

Ductility

Brittle

Anisotropy

0.141

Lame λ

96.931

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.571

Element Family

Alkali-AlkEarth

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.8909

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

77.522%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2982

smaller = more stable mixing

VEC

3.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.437

Family

H-rich Multi-Component

Matrix Element

H · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1410

Homogeneous Poisson ν

0.3010

Debye Temperature

543.8

Sound Velocity

3,653.0

m/s

Homogeneity

0.3010

Related Tasks

Related computation task IDs (5)

aaadpfnp aaadvzez aaadxxqy aaaesmts aaafbibe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-980193

Reference Citation

The crystal structure and related material properties of Ti2H4Pd were obtained from the Materials Project database (MP-ID: mp-980193, 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_Ti2H4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.92802941
_cell_length_b   6.92802941
_cell_length_c   6.92802941
_cell_angle_alpha   155.50897311
_cell_angle_beta   155.50897311
_cell_angle_gamma   34.90995947
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2H4Pd
_chemical_formula_sum   'Ti2 H4 Pd1'
_cell_volume   57.08239046
_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  0.34559800  0.34559800  0.00000000  1.0
  Ti  Ti1  1  0.65440200  0.65440200  0.00000000  1.0
  H  H2  1  0.86772100  0.86772100  0.00000000  1.0
  H  H3  1  0.13227900  0.13227900  0.00000000  1.0
  H  H4  1  0.75000000  0.25000000  0.50000000  1.0
  H  H5  1  0.25000000  0.75000000  0.50000000  1.0
  Pd  Pd6  1  0.00000000  0.00000000  0.00000000  1.0

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