Nb17Ir3Se40

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674017 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Nb17Ir3Se40

MP-ID

mp-674017

Elements

Sites

Density

6.1448

g/cm³

Volume

1,436.16

Å³

Cell a

20.0554

Cell b

20.0554

Cell c

26.9195

α Angle

49.29

β Angle

49.29

γ Angle

10.11

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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 24)

2θ	d (Å)	I	hkl
6.57	13.4555	6.5	(1,1,2)
9.30	9.5074	1.2	(1,1,-1)
9.46	9.3518	4.4	(2,2,1)
11.72	7.5500	2.8	(2,2,0)
13.05	6.7824	1.5	(0,0,3)
13.16	6.7277	100.0	(2,2,4)
13.30	6.6561	1.4	(1,1,-2)
13.59	6.5148	3.2	(3,3,2)
19.79	4.4852	1.1	(3,3,6)
20.94	4.2433	1.3	(4,4,1)
26.50	3.3639	2.8	(4,4,8)
29.28	3.0497	1.7	(3,2,0)
32.07	2.7910	2.0	(1,0,-4)
32.18	2.7814	44.8	(3,3,-4)
32.39	2.7645	98.0	(5,4,4)
32.81	2.7296	1.4	(7,7,4)
37.69	2.3867	1.7	(6,5,2)
39.60	2.2759	16.7	(1,1,-8)
39.62	2.2748	1.3	(7,6,4)
39.64	2.2738	28.8	(2,1,8)
40.16	2.2453	33.6	(7,6,8)
40.21	2.2426	4.1	(6,6,12)
40.65	2.2197	12.0	(9,9,8)
41.84	2.1593	1.0	(1,0,-7)

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Energy Properties

Formation Energy/atom

-0.97952

eV/atom

Energy/atom

-6.61409

eV/atom

Energy above Hull

0.1025

eV/atom

Uncorrected Energy

-6.2994

eV/atom

Volume/atom

23.94

Å³

c/a Ratio

1.3423

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0198

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

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

0.7774

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.4634

J/mol·K

Ω Parameter

3.1536

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.262%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4239

smaller = more stable mixing

VEC

4.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.553

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7076

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.587

Family

Se-rich Multi-Component

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (2)

aaacflak aaacxtbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674017

Reference Citation

The crystal structure and related material properties of Nb17Ir3Se40 were obtained from the Materials Project database (MP-ID: mp-674017, 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_Nb17Ir3Se40
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   20.05540840
_cell_length_b   20.05540840
_cell_length_c   26.91945114
_cell_angle_alpha   49.29281932
_cell_angle_beta   49.29281932
_cell_angle_gamma   10.10678346
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb17Ir3Se40
_chemical_formula_sum   'Nb17 Ir3 Se40'
_cell_volume   1436.16325711
_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
  Nb  Nb0  1  0.91102800  0.91102800  0.09204300  1.0
  Nb  Nb1  1  0.50000000  0.50000000  0.00000000  1.0
  Nb  Nb2  1  0.08897200  0.08897200  0.90795700  1.0
  Nb  Nb3  1  0.70475300  0.70475300  0.54457800  1.0
  Nb  Nb4  1  0.29524700  0.29524700  0.45542200  1.0
  Nb  Nb5  1  0.28932600  0.28932600  0.71051100  1.0
  Nb  Nb6  1  0.89227900  0.89227900  0.35856700  1.0
  Nb  Nb7  1  0.91295200  0.91295200  0.58684900  1.0
  Nb  Nb8  1  0.50767200  0.50767200  0.24150700  1.0
  Nb  Nb9  1  0.10018900  0.10018900  0.15028600  1.0
  Nb  Nb10  1  0.08704800  0.08704800  0.41315100  1.0
  Nb  Nb11  1  0.69242200  0.69242200  0.05778300  1.0
  Nb  Nb12  1  0.71067400  0.71067400  0.28948900  1.0
  Nb  Nb13  1  0.30757800  0.30757800  0.94221700  1.0
  Nb  Nb14  1  0.89981100  0.89981100  0.84971400  1.0
  Nb  Nb15  1  0.49232800  0.49232800  0.75849300  1.0
  Nb  Nb16  1  0.10772100  0.10772100  0.64143300  1.0
  Ir  Ir17  1  0.70885000  0.70885000  0.79396400  1.0
  Ir  Ir18  1  0.50000000  0.50000000  0.50000000  1.0
  Ir  Ir19  1  0.29115000  0.29115000  0.20603600  1.0
  Se  Se20  1  0.16849700  0.16849700  0.51718000  1.0
  Se  Se21  1  0.83113000  0.83113000  0.21711600  1.0
  Se  Se22  1  0.76741300  0.76741300  0.41807300  1.0
  Se  Se23  1  0.43547700  0.43547700  0.13240700  1.0
  Se  Se24  1  0.36416600  0.36416600  0.32299600  1.0
  Se  Se25  1  0.03345100  0.03345100  0.03167700  1.0
  Se  Se26  1  0.96654900  0.96654900  0.96832300  1.0
  Se  Se27  1  0.96539000  0.96539000  0.22760800  1.0
  Se  Se28  1  0.63627800  0.63627800  0.91517200  1.0
  Se  Se29  1  0.56452300  0.56452300  0.86759300  1.0
  Se  Se30  1  0.63583400  0.63583400  0.67700400  1.0
  Se  Se31  1  0.56841500  0.56841500  0.11712600  1.0
  Se  Se32  1  0.23261800  0.23261800  0.83282600  1.0
  Se  Se33  1  0.16887000  0.16887000  0.78288400  1.0
  Se  Se34  1  0.23258700  0.23258700  0.58192700  1.0
  Se  Se35  1  0.16523900  0.16523900  0.02032700  1.0
  Se  Se36  1  0.83633700  0.83633700  0.71752600  1.0
  Se  Se37  1  0.83150300  0.83150300  0.48282000  1.0
  Se  Se38  1  0.76486000  0.76486000  0.66992400  1.0
  Se  Se39  1  0.76553800  0.76553800  0.92749000  1.0
  Se  Se40  1  0.43417600  0.43417600  0.37329500  1.0
  Se  Se41  1  0.43731900  0.43731900  0.62772100  1.0
  Se  Se42  1  0.36786200  0.36786200  0.81687200  1.0
  Se  Se43  1  0.36792000  0.36792000  0.57822900  1.0
  Se  Se44  1  0.02716100  0.02716100  0.53562300  1.0
  Se  Se45  1  0.03429600  0.03429600  0.27968300  1.0
  Se  Se46  1  0.97283900  0.97283900  0.46437700  1.0
  Se  Se47  1  0.96570400  0.96570400  0.72031700  1.0
  Se  Se48  1  0.63208000  0.63208000  0.42177100  1.0
  Se  Se49  1  0.63213800  0.63213800  0.18312800  1.0
  Se  Se50  1  0.56268100  0.56268100  0.37227900  1.0
  Se  Se51  1  0.56582400  0.56582400  0.62670500  1.0
  Se  Se52  1  0.23446200  0.23446200  0.07251000  1.0
  Se  Se53  1  0.23514000  0.23514000  0.33007600  1.0
  Se  Se54  1  0.16366300  0.16366300  0.28247400  1.0
  Se  Se55  1  0.83476100  0.83476100  0.97967300  1.0
  Se  Se56  1  0.76738200  0.76738200  0.16717400  1.0
  Se  Se57  1  0.43158500  0.43158500  0.88287400  1.0
  Se  Se58  1  0.36372200  0.36372200  0.08482800  1.0
  Se  Se59  1  0.03461000  0.03461000  0.77239200  1.0

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