Nb17Ir3S40

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674499 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Nb17Ir3S40

MP-ID

mp-674499

Elements

Sites

Density

4.5988

g/cm³

Volume

1,241.65

Å³

Cell a

19.1178

Cell b

19.1178

Cell c

24.7261

α Angle

50.30

β Angle

50.30

γ Angle

10.32

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
7.15	12.3624	6.3	(1,1,2)
9.73	9.0937	2.5	(1,1,-1)
9.80	9.0296	2.2	(2,2,1)
12.12	7.3044	3.1	(2,2,0)
14.00	6.3237	1.4	(0,0,3)
14.02	6.3174	1.5	(1,1,-2)
14.15	6.2603	2.3	(3,3,2)
14.15	6.2594	1.0	(3,3,3)
14.33	6.1812	100.0	(2,2,4)
28.89	3.0906	2.7	(4,4,8)
30.16	2.9628	14.3	(3,2,0)
30.60	2.9217	6.2	(5,5,0)
33.47	2.6772	5.0	(1,0,-4)
33.61	2.6663	52.2	(5,4,4)
33.80	2.6522	24.6	(3,3,-4)
34.08	2.6310	1.8	(7,7,4)
38.90	2.3151	1.0	(6,5,2)
41.04	2.1994	1.1	(7,6,4)
42.14	2.1444	19.3	(2,1,8)
42.35	2.1342	9.8	(1,1,-8)
42.37	2.1332	20.7	(7,6,8)
42.81	2.1123	8.1	(9,9,8)
43.94	2.0604	4.9	(6,6,12)
53.30	1.7187	7.6	(1,-1,0)

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Energy Properties

Formation Energy/atom

-1.15734

eV/atom

Energy/atom

-7.21956

eV/atom

Energy above Hull

0.0992

eV/atom

Uncorrected Energy

-6.8842

eV/atom

Volume/atom

20.69

Å³

c/a Ratio

1.2934

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0322

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 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

0.2893

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.837%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4374

smaller = more stable mixing

VEC

5.867

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.257

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7076

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

S-rich Multi-Component

Matrix Element

S · 0.667

Related Tasks

Related computation task IDs (2)

aaacbyjg aaacxtfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674499

Reference Citation

The crystal structure and related material properties of Nb17Ir3S40 were obtained from the Materials Project database (MP-ID: mp-674499, 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_Nb17Ir3S40
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   19.11783876
_cell_length_b   19.11783876
_cell_length_c   24.72613671
_cell_angle_alpha   50.30096941
_cell_angle_beta   50.30096941
_cell_angle_gamma   10.31575831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb17Ir3S40
_chemical_formula_sum   'Nb17 Ir3 S40'
_cell_volume   1241.64852276
_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  0.59122200  0.59122200  0.40606000  1.0
  Nb  Nb1  1  0.00000000  0.00000000  0.50000000  1.0
  Nb  Nb2  1  0.40877800  0.40877800  0.59394000  1.0
  Nb  Nb3  1  0.79989200  0.79989200  0.95092100  1.0
  Nb  Nb4  1  0.20010800  0.20010800  0.04907900  1.0
  Nb  Nb5  1  0.20964300  0.20964300  0.79068100  1.0
  Nb  Nb6  1  0.00013800  0.00013800  0.24997000  1.0
  Nb  Nb7  1  0.59070300  0.59070300  0.91003800  1.0
  Nb  Nb8  1  0.60019700  0.60019700  0.14936000  1.0
  Nb  Nb9  1  0.79964900  0.79964900  0.45009200  1.0
  Nb  Nb10  1  0.79035700  0.79035700  0.20931900  1.0
  Nb  Nb11  1  0.39957500  0.39957500  0.34980300  1.0
  Nb  Nb12  1  0.40929700  0.40929700  0.08996200  1.0
  Nb  Nb13  1  0.20035100  0.20035100  0.54990800  1.0
  Nb  Nb14  1  0.60042500  0.60042500  0.65019700  1.0
  Nb  Nb15  1  0.99986200  0.99986200  0.75003000  1.0
  Nb  Nb16  1  0.39980300  0.39980300  0.85064000  1.0
  Ir  Ir17  1  0.79202100  0.79202100  0.70619300  1.0
  Ir  Ir18  1  0.00000000  0.00000000  0.00000000  1.0
  Ir  Ir19  1  0.20797900  0.20797900  0.29380700  1.0
  S  S20  1  0.33358800  0.33358800  0.97924400  1.0
  S  S21  1  0.67066000  0.67066000  0.27890000  1.0
  S  S22  1  0.73291800  0.73291800  0.07875600  1.0
  S  S23  1  0.06669000  0.06669000  0.36643300  1.0
  S  S24  1  0.13367600  0.13367600  0.17788000  1.0
  S  S25  1  0.46745100  0.46745100  0.46801400  1.0
  S  S26  1  0.53367400  0.53367400  0.27822700  1.0
  S  S27  1  0.53254900  0.53254900  0.53198600  1.0
  S  S28  1  0.86349600  0.86349600  0.58491000  1.0
  S  S29  1  0.86632400  0.86632400  0.82212000  1.0
  S  S30  1  0.93331000  0.93331000  0.63356700  1.0
  S  S31  1  0.93324800  0.93324800  0.37838100  1.0
  S  S32  1  0.26832100  0.26832100  0.66710000  1.0
  S  S33  1  0.26708200  0.26708200  0.92124400  1.0
  S  S34  1  0.32934000  0.32934000  0.72110000  1.0
  S  S35  1  0.33359100  0.33359100  0.47794800  1.0
  S  S36  1  0.66605400  0.66605400  0.77909100  1.0
  S  S37  1  0.66641200  0.66641200  0.02075600  1.0
  S  S38  1  0.73367300  0.73367300  0.57866200  1.0
  S  S39  1  0.73377600  0.73377600  0.83188500  1.0
  S  S40  1  0.06641200  0.06641200  0.12109100  1.0
  S  S41  1  0.06360100  0.06360100  0.87228900  1.0
  S  S42  1  0.13381200  0.13381200  0.67889300  1.0
  S  S43  1  0.13171600  0.13171600  0.92434800  1.0
  S  S44  1  0.46648700  0.46648700  0.22166700  1.0
  S  S45  1  0.47251400  0.47251400  0.96577200  1.0
  S  S46  1  0.52748600  0.52748600  0.03422800  1.0
  S  S47  1  0.53351300  0.53351300  0.77833300  1.0
  S  S48  1  0.86618800  0.86618800  0.32110700  1.0
  S  S49  1  0.86828400  0.86828400  0.07565200  1.0
  S  S50  1  0.93358800  0.93358800  0.87890900  1.0
  S  S51  1  0.93639900  0.93639900  0.12771100  1.0
  S  S52  1  0.26622400  0.26622400  0.16811500  1.0
  S  S53  1  0.26632700  0.26632700  0.42133800  1.0
  S  S54  1  0.33394600  0.33394600  0.22090900  1.0
  S  S55  1  0.66640900  0.66640900  0.52205200  1.0
  S  S56  1  0.73167900  0.73167900  0.33290000  1.0
  S  S57  1  0.06675200  0.06675200  0.62161900  1.0
  S  S58  1  0.13650400  0.13650400  0.41509000  1.0
  S  S59  1  0.46632600  0.46632600  0.72177300  1.0

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