Ti4Pd2O

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3293012 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Ti4Pd2O

MP-ID

mp-3293012

Elements

Sites

Density

7.0020

g/cm³

Volume

398.71

Å³

Cell a

8.2614

Cell b

8.2614

Cell c

8.2614

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
13.13	6.7454	17.1	(1,0,0)
21.51	4.1307	4.5	(2,1,1)
25.28	3.5227	2.7	(2,1,0)
26.43	3.3727	11.6	(2,0,0)
26.43	3.3727	3.9	(0,2,0)
30.61	2.9209	12.1	(2,2,0)
37.72	2.3849	8.4	(3,1,0)
37.72	2.3849	11.7	(2,3,3)
40.10	2.2485	100.0	(3,0,0)
43.83	2.0654	16.8	(4,2,2)
43.83	2.0654	3.4	(0,2,-2)
45.95	1.9749	3.8	(4,2,1)
45.95	1.9749	1.9	(1,3,-1)
46.64	1.9472	15.2	(4,1,1)
46.64	1.9472	3.0	(1,4,1)
49.33	1.8473	1.1	(3,2,-1)
54.41	1.6864	3.5	(4,0,0)
54.41	1.6864	1.2	(0,4,0)
56.23	1.6360	11.9	(3,0,-2)
59.18	1.5613	3.1	(5,2,1)
59.18	1.5613	1.0	(1,4,-1)
60.91	1.5211	2.4	(5,1,1)
60.91	1.5211	2.4	(3,5,1)
68.10	1.3769	4.2	(6,3,3)

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Energy Properties

Formation Energy/atom

-1.18594

eV/atom

Energy/atom

-15.99229

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9923

eV/atom

Volume/atom

14.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.5321

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.571

Element Family

3d-TM

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

0.1375

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.473%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6547

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-94.694

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.701

Family

Ti-based Alloy

Matrix Element

Ti · 0.571

Related Tasks

Related computation task IDs (1)

aaahfjii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293012

Reference Citation

The crystal structure and related material properties of Ti4Pd2O were obtained from the Materials Project database (MP-ID: mp-3293012, 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…

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Raw CIF Data

# generated using pymatgen
data_Ti4Pd2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.26143942
_cell_length_b   8.26143842
_cell_length_c   8.26143887
_cell_angle_alpha   59.99999422
_cell_angle_beta   59.99999825
_cell_angle_gamma   59.99999709
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Pd2O
_chemical_formula_sum   'Ti16 Pd8 O4'
_cell_volume   398.70534188
_cell_formula_units_Z   4
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  0.12500000  0.62500000  0.62500000  1.0
  Ti  Ti1  1  0.62500000  0.12500000  0.62500000  1.0
  Ti  Ti2  1  0.62500000  0.62500000  0.12500000  1.0
  Ti  Ti3  1  0.62500000  0.62500000  0.62500000  1.0
  Ti  Ti4  1  0.82136291  0.82136291  0.17863709  1.0
  Ti  Ti5  1  0.17863709  0.17863709  0.82136291  1.0
  Ti  Ti6  1  0.82136291  0.17863709  0.82136291  1.0
  Ti  Ti7  1  0.17863709  0.82136291  0.17863709  1.0
  Ti  Ti8  1  0.17863709  0.82136291  0.82136291  1.0
  Ti  Ti9  1  0.82136291  0.17863709  0.17863709  1.0
  Ti  Ti10  1  0.42863709  0.42863709  0.07136291  1.0
  Ti  Ti11  1  0.07136291  0.07136291  0.42863709  1.0
  Ti  Ti12  1  0.42863709  0.07136291  0.42863709  1.0
  Ti  Ti13  1  0.07136291  0.42863709  0.07136291  1.0
  Ti  Ti14  1  0.07136291  0.42863709  0.42863709  1.0
  Ti  Ti15  1  0.42863709  0.07136291  0.07136291  1.0
  Pd  Pd16  1  0.76504667  0.41165144  0.41165144  1.0
  Pd  Pd17  1  0.41165144  0.76504667  0.41165144  1.0
  Pd  Pd18  1  0.41165144  0.41165144  0.76504667  1.0
  Pd  Pd19  1  0.41165144  0.41165144  0.41165144  1.0
  Pd  Pd20  1  0.48495333  0.83834856  0.83834856  1.0
  Pd  Pd21  1  0.83834856  0.48495333  0.83834856  1.0
  Pd  Pd22  1  0.83834856  0.83834856  0.48495333  1.0
  Pd  Pd23  1  0.83834856  0.83834856  0.83834856  1.0
  O  O24  1  0.62500000  0.12500000  0.12500000  1.0
  O  O25  1  0.12500000  0.62500000  0.12500000  1.0
  O  O26  1  0.12500000  0.12500000  0.62500000  1.0
  O  O27  1  0.12500000  0.12500000  0.12500000  1.0

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