Ta7Nb13Ir10

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292801 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ta7Nb13Ir10

MP-ID

mp-3292801

Elements

Sites

Density

14.4810

g/cm³

Volume

504.16

Å³

Cell a

9.9659

Cell b

9.9538

Cell c

5.0823

α Angle

90.00

β Angle

90.00

γ Angle

89.94

Space Group

Point Group

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
8.87	9.9659	2.0	(1,0,0)
8.88	9.9538	1.8	(0,1,0)
12.56	7.0465	7.4	(1,1,0)
12.58	7.0389	9.7	(1,-1,0)
17.80	4.9829	4.3	(2,0,0)
17.82	4.9769	7.7	(0,2,0)
19.61	4.5276	34.2	(1,0,1)
19.61	4.5264	20.3	(0,1,1)
19.92	4.4577	2.1	(2,1,0)
19.93	4.4545	4.6	(1,2,0)
19.94	4.4539	4.8	(2,-1,0)
19.95	4.4506	5.0	(1,-2,0)
21.56	4.1220	9.1	(1,1,1)
21.57	4.1205	4.4	(1,-1,1)
25.28	3.5233	3.7	(2,2,0)
25.31	3.5194	2.3	(2,-2,0)
28.31	3.1521	1.8	(3,1,0)
28.33	3.1501	1.2	(3,-1,0)
32.39	2.7644	2.6	(3,2,0)
32.40	2.7631	2.7	(2,3,0)
32.42	2.7616	2.4	(3,-2,0)
32.44	2.7603	4.3	(2,-3,0)
33.47	2.6775	1.8	(3,-1,1)
33.48	2.6769	2.5	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.55337

eV/atom

Energy/atom

-40.06268

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-40.0627

eV/atom

Volume/atom

16.81

Å³

c/a Ratio

0.5100

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.433

Element Family

4d-TM

Solute Fraction

0.567

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0681

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8806

J/mol·K

Ω Parameter

0.6341

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.304%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3019

smaller = more stable mixing

VEC

6.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-40.229

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9723

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.640

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.433

Related Tasks

Related computation task IDs (1)

aaahfjaf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292801

Reference Citation

The crystal structure and related material properties of Ta7Nb13Ir10 were obtained from the Materials Project database (MP-ID: mp-3292801, 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_Ta7Nb13Ir10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.96587695
_cell_length_b   9.95381496
_cell_length_c   5.08232891
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.93779796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta7Nb13Ir10
_chemical_formula_sum   'Ta7 Nb13 Ir10'
_cell_volume   504.15908216
_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  0.12892033  0.46294976  0.00000000  1.0
  Ta  Ta1  1  0.96289989  0.37133320  0.50000000  1.0
  Ta  Ta2  1  0.03707088  0.62852481  0.50000000  1.0
  Ta  Ta3  1  0.87111049  0.53715372  0.00000000  1.0
  Ta  Ta4  1  0.37095179  0.96301515  0.50000000  1.0
  Ta  Ta5  1  0.62893020  0.03732512  0.50000000  1.0
  Ta  Ta6  1  0.46359880  0.12678954  0.00000000  1.0
  Nb  Nb7  1  0.39471185  0.39423583  0.00000000  1.0
  Nb  Nb8  1  0.89468726  0.10554109  0.50000000  1.0
  Nb  Nb9  1  0.10543269  0.89454946  0.50000000  1.0
  Nb  Nb10  1  0.60508600  0.60653506  0.00000000  1.0
  Nb  Nb11  1  0.53713140  0.87088714  0.00000000  1.0
  Nb  Nb12  1  0.17863841  0.17878287  0.25189880  1.0
  Nb  Nb13  1  0.67845549  0.32158896  0.75195572  1.0
  Nb  Nb14  1  0.32081282  0.67844964  0.75187742  1.0
  Nb  Nb15  1  0.82181919  0.82149260  0.25197135  1.0
  Nb  Nb16  1  0.32081282  0.67844964  0.24812258  1.0
  Nb  Nb17  1  0.67845549  0.32158896  0.24804428  1.0
  Nb  Nb18  1  0.17863841  0.17878287  0.74810120  1.0
  Nb  Nb19  1  0.82181919  0.82149260  0.74802865  1.0
  Ir  Ir20  1  0.99985437  0.00008220  0.00000000  1.0
  Ir  Ir21  1  0.49982921  0.49993886  0.50000000  1.0
  Ir  Ir22  1  0.26124366  0.93109467  0.00000000  1.0
  Ir  Ir23  1  0.43070500  0.23734579  0.50000000  1.0
  Ir  Ir24  1  0.56945323  0.76187104  0.50000000  1.0
  Ir  Ir25  1  0.73838585  0.07014549  0.00000000  1.0
  Ir  Ir26  1  0.23804348  0.43054300  0.50000000  1.0
  Ir  Ir27  1  0.76225814  0.56928837  0.50000000  1.0
  Ir  Ir28  1  0.93092800  0.26255173  0.00000000  1.0
  Ir  Ir29  1  0.06931766  0.73767184  0.00000000  1.0

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