Ta2PdSe6

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-8436 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ta2PdSe6

MP-ID

mp-8436

Elements

Sites

Density

7.3986

g/cm³

Volume

211.44

Å³

Cell a

3.3997

Cell b

6.7853

Cell c

9.7316

α Angle

79.02

β Angle

79.94

γ Angle

75.49

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
13.64	6.4907	100.0	(0,1,0)
15.32	5.7847	11.3	(0,1,1)
17.72	5.0062	2.4	(0,1,-1)
18.74	4.7339	11.0	(0,0,2)
21.46	4.1401	3.8	(0,1,2)
24.93	3.5720	4.0	(0,1,-2)
27.71	3.2192	2.3	(1,1,0)
30.15	2.9643	25.4	(1,1,2)
30.46	2.9346	3.5	(0,2,-1)
30.92	2.8924	2.8	(0,2,2)
31.15	2.8711	9.1	(1,1,-1)
33.40	2.6826	1.2	(1,2,1)
33.40	2.6826	1.2	(1,-1,0)
33.43	2.6806	17.7	(0,1,-3)
34.32	2.6129	13.1	(1,2,0)
35.19	2.5502	41.5	(1,2,2)
35.45	2.5325	6.0	(1,1,3)
35.88	2.5031	5.2	(0,2,-2)
36.53	2.4596	17.7	(0,2,3)
36.89	2.4366	6.6	(1,1,-2)
36.89	2.4366	6.6	(1,0,3)
38.02	2.3670	5.3	(0,0,4)
38.42	2.3428	4.0	(0,1,4)
39.36	2.2889	3.9	(1,2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.78479

eV/atom

Energy/atom

-23.67518

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.6752

eV/atom

Volume/atom

23.49

Å³

c/a Ratio

2.8625

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

17.445

GPa

G_VRH

9.351

GPa

Young's Modulus E

23.800

GPa

Poisson Ratio ν

0.273

Pugh Ratio K/G

1.866

Vickers Hardness Est.

0.566

GPa

Ductility

Brittle

Anisotropy

48.555

Lame λ

11.211

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

1.9503

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.797%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4295

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.571

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Se-rich Multi-Component

Matrix Element

Se · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

48.5550

Homogeneous Poisson ν

0.2730

Debye Temperature

164.2

Sound Velocity

1,251.5

m/s

Homogeneity

0.2730

Related Tasks

Related computation task IDs (5)

aaadmyfj aaaemksw aaaetxdt aaaezsaj aaafxcqq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8436

Reference Citation

The crystal structure and related material properties of Ta2PdSe6 were obtained from the Materials Project database (MP-ID: mp-8436, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ta2PdSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39966808
_cell_length_b   6.78533514
_cell_length_c   9.73160804
_cell_angle_alpha   79.02047961
_cell_angle_beta   79.94046113
_cell_angle_gamma   75.49195630
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2PdSe6
_chemical_formula_sum   'Ta2 Pd1 Se6'
_cell_volume   211.43893290
_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
  Ta  Ta0  1  0.68082332  0.93022891  0.70812646  1.0
  Ta  Ta1  1  0.31917668  0.06977109  0.29187354  1.0
  Pd  Pd2  1  -0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.21285695  0.70378552  0.87049857  1.0
  Se  Se4  1  0.78714305  0.29621448  0.12950143  1.0
  Se  Se5  1  0.66290520  0.21071217  0.46347544  1.0
  Se  Se6  1  0.01293662  0.21042955  0.76369722  1.0
  Se  Se7  1  0.98706338  0.78957045  0.23630278  1.0
  Se  Se8  1  0.33709480  0.78928783  0.53652456  1.0

Get direct link