Nb9IrSe20

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675290 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Nb9IrSe20

MP-ID

mp-675290

Elements

Sites

Density

6.0745

g/cm³

Volume

712.82

Å³

Cell a

6.9067

Cell b

9.7096

Cell c

11.5334

α Angle

82.07

β Angle

81.42

γ Angle

69.40

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
13.06	6.7784	100.0	(0,1,-1)
23.99	3.7097	1.2	(0,2,2)
26.30	3.3892	4.4	(0,2,-2)
29.94	2.9847	1.5	(0,3,1)
32.16	2.7832	1.5	(0,1,4)
32.29	2.7722	50.8	(0,3,2)
32.57	2.7493	53.3	(2,1,-2)
32.57	2.7491	1.2	(2,-1,0)
32.57	2.7488	52.4	(2,1,3)
32.70	2.7384	1.2	(2,3,1)
39.69	2.2711	15.6	(0,0,5)
39.84	2.2624	1.4	(0,4,0)
39.90	2.2595	4.7	(0,3,-3)
39.90	2.2592	17.8	(0,4,1)
40.03	2.2523	18.1	(2,0,4)
40.08	2.2497	18.1	(2,2,-3)
40.08	2.2495	15.8	(2,-2,1)
40.25	2.2408	15.6	(2,4,0)
47.14	1.9279	1.0	(2,-2,-3)
47.29	1.9222	1.2	(2,4,4)
50.15	1.8191	14.8	(0,1,-6)
50.52	1.8064	15.4	(2,-3,2)
50.70	1.8005	15.2	(2,5,-1)
52.20	1.7523	14.5	(2,-2,-4)

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Energy Properties

Formation Energy/atom

-1.06321

eV/atom

Energy/atom

-6.71882

eV/atom

Energy above Hull

0.0438

eV/atom

Uncorrected Energy

-6.4042

eV/atom

Volume/atom

23.76

Å³

c/a Ratio

1.6699

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

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

0.7449

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1929

J/mol·K

Ω Parameter

4.2812

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.398%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4322

smaller = more stable mixing

VEC

4.467

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.802

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6780

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.637

Family

Se-rich Multi-Component

Matrix Element

Se · 0.667

Related Tasks

Related computation task IDs (3)

aaacbybf aaadrtfo aaaecgtp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675290

Reference Citation

The crystal structure and related material properties of Nb9IrSe20 were obtained from the Materials Project database (MP-ID: mp-675290, 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_Nb9IrSe20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.90672900
_cell_length_b   9.70959178
_cell_length_c   11.53338821
_cell_angle_alpha   82.06555127
_cell_angle_beta   81.42064015
_cell_angle_gamma   69.39813889
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb9IrSe20
_chemical_formula_sum   'Nb9 Ir1 Se20'
_cell_volume   712.81756275
_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  0.50000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.09073300  0.21716500  0.21860500  1.0
  Nb  Nb2  1  0.69554500  0.40942400  0.41030900  1.0
  Nb  Nb3  1  0.30445500  0.59057600  0.58969100  1.0
  Nb  Nb4  1  0.58883800  0.21637800  0.21661500  1.0
  Nb  Nb5  1  0.90926700  0.78283500  0.78139500  1.0
  Nb  Nb6  1  0.19405700  0.40884500  0.41021600  1.0
  Nb  Nb7  1  0.80594300  0.59115500  0.58978400  1.0
  Nb  Nb8  1  0.41116200  0.78362200  0.78338500  1.0
  Ir  Ir9  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se10  1  0.24800600  0.07049000  0.83745200  1.0
  Se  Se11  1  0.64870000  0.72144000  0.95796600  1.0
  Se  Se12  1  0.85832700  0.26690200  0.04384700  1.0
  Se  Se13  1  0.23681200  0.93114200  0.16285900  1.0
  Se  Se14  1  0.44756800  0.48971000  0.23683700  1.0
  Se  Se15  1  0.76318800  0.06885800  0.83714100  1.0
  Se  Se16  1  0.84676800  0.12072100  0.37416200  1.0
  Se  Se17  1  0.14167300  0.73309800  0.95615300  1.0
  Se  Se18  1  0.04755900  0.68998200  0.42876600  1.0
  Se  Se19  1  0.35130000  0.27856000  0.04203400  1.0
  Se  Se20  1  0.75199400  0.92951000  0.16254800  1.0
  Se  Se21  1  0.45226500  0.30946900  0.57011100  1.0
  Se  Se22  1  0.65080500  0.88188100  0.62568700  1.0
  Se  Se23  1  0.94552200  0.49095500  0.23659300  1.0
  Se  Se24  1  0.05447800  0.50904500  0.76340700  1.0
  Se  Se25  1  0.34919500  0.11811900  0.37431300  1.0
  Se  Se26  1  0.54773500  0.69053100  0.42988900  1.0
  Se  Se27  1  0.95244100  0.31001800  0.57123400  1.0
  Se  Se28  1  0.15323200  0.87927900  0.62583800  1.0
  Se  Se29  1  0.55243200  0.51029000  0.76316300  1.0

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