PaTi3(InPd2)2

High-Entropy Materials HEA

MP-ID: mp-3296494 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

PaTi3(InPd2)2

MP-ID

mp-3296494

Elements

Sites

Density

9.4259

g/cm³

Volume

362.89

Å³

Cell a

7.2672

Cell b

7.2672

Cell c

6.8742

α Angle

90.00

β Angle

90.00

γ Angle

91.66

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
12.18	7.2641	25.1	(1,0,0)
12.88	6.8742	18.2	(0,0,1)
17.01	5.2128	19.7	(1,-1,0)
17.76	4.9930	3.1	(0,1,1)
17.76	4.9930	3.1	(1,0,1)
21.39	4.1536	40.2	(1,-1,1)
21.80	4.0769	2.4	(1,1,1)
24.51	3.6321	1.7	(2,0,0)
25.92	3.4371	12.0	(0,0,2)
27.13	3.2871	3.0	(2,-1,0)
27.78	3.2114	2.1	(2,0,1)
28.73	3.1069	11.2	(1,0,2)
30.14	2.9655	13.8	(2,-1,1)
30.73	2.9096	13.7	(2,1,1)
31.17	2.8695	23.7	(1,-1,2)
31.46	2.8438	1.9	(1,1,2)
34.41	2.6064	24.1	(2,-2,0)
35.46	2.5318	1.7	(2,2,0)
35.97	2.4965	38.2	(2,0,2)
36.88	2.4371	17.2	(2,-2,1)
37.13	2.4214	5.1	(3,0,0)
37.87	2.3757	20.9	(2,2,1)
37.87	2.3756	91.4	(2,-1,2)
38.36	2.3466	100.0	(2,1,2)

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Energy Properties

Formation Energy/atom

-0.53906

eV/atom

Energy/atom

-25.80589

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.8059

eV/atom

Volume/atom

18.14

Å³

c/a Ratio

0.9459

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1091

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2799

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6407

J/mol·K

Ω Parameter

0.6766

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.824%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3018

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.905

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9232

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfomg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296494

Reference Citation

The crystal structure and related material properties of PaTi3(InPd2)2 were obtained from the Materials Project database (MP-ID: mp-3296494, 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_PaTi3(InPd2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26720894
_cell_length_b   7.26720973
_cell_length_c   6.87419649
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   91.66483348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaTi3(InPd2)2
_chemical_formula_sum   'Pa2 Ti6 In4 Pd8'
_cell_volume   362.88909632
_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
  Pa  Pa0  1  0.14205060  0.14205060  0.00000000  1.0
  Pa  Pa1  1  0.85794940  0.85794940  0.00000000  1.0
  Ti  Ti2  1  0.64301112  0.35698888  0.50000000  1.0
  Ti  Ti3  1  0.35698888  0.64301112  0.50000000  1.0
  Ti  Ti4  1  0.68533662  0.31466338  0.00000000  1.0
  Ti  Ti5  1  0.31466338  0.68533662  0.00000000  1.0
  Ti  Ti6  1  0.80775711  0.80775711  0.50000000  1.0
  Ti  Ti7  1  0.19224289  0.19224289  0.50000000  1.0
  In  In8  1  0.50000000  0.00000000  0.26677411  1.0
  In  In9  1  0.50000000  0.00000000  0.73322589  1.0
  In  In10  1  0.00000000  0.50000000  0.26677411  1.0
  In  In11  1  0.00000000  0.50000000  0.73322589  1.0
  Pd  Pd12  1  0.36879207  0.36879207  0.21301029  1.0
  Pd  Pd13  1  0.63120793  0.63120793  0.78698971  1.0
  Pd  Pd14  1  0.63120793  0.63120793  0.21301029  1.0
  Pd  Pd15  1  0.86326545  0.13673455  0.69893706  1.0
  Pd  Pd16  1  0.86326545  0.13673455  0.30106294  1.0
  Pd  Pd17  1  0.36879207  0.36879207  0.78698971  1.0
  Pd  Pd18  1  0.13673455  0.86326545  0.30106294  1.0
  Pd  Pd19  1  0.13673455  0.86326545  0.69893706  1.0

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