Nb15IrS32

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-675380 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Nb15IrS32

MP-ID

mp-675380

Elements

Sites

Density

4.3910

g/cm³

Volume

987.74

Å³

Cell a

8.9955

Cell b

9.0157

Cell c

13.6421

α Angle

106.25

β Angle

106.36

γ Angle

98.51

Space Group

Point Group

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
7.18	12.3149	1.3	(0,0,1)
10.58	8.3653	1.2	(1,0,0)
14.38	6.1575	100.0	(0,0,2)
29.00	3.0787	2.1	(0,0,4)
30.26	2.9534	6.1	(1,-3,1)
30.32	2.9476	6.5	(3,-1,-1)
30.42	2.9389	6.6	(2,2,-2)
33.63	2.6650	27.9	(1,-3,-1)
33.68	2.6608	1.8	(1,-3,3)
33.69	2.6601	2.0	(3,-1,-3)
33.73	2.6573	28.3	(3,-1,1)
33.79	2.6530	2.0	(2,2,0)
33.80	2.6516	28.5	(2,2,-4)
42.37	2.1335	10.1	(1,-3,-3)
42.43	2.1305	10.4	(3,-1,-5)
42.46	2.1292	10.0	(1,-3,5)
42.49	2.1277	10.3	(3,-1,3)
42.51	2.1265	10.3	(2,2,2)
42.54	2.1251	10.3	(2,2,-6)
44.12	2.0525	5.7	(0,0,6)
53.74	1.7057	6.6	(4,-4,0)
53.91	1.7007	6.7	(1,5,-3)
54.03	1.6973	7.1	(5,1,-3)
54.44	1.6854	6.6	(3,-1,-7)

Get direct link

Energy Properties

Formation Energy/atom

-1.26985

eV/atom

Energy/atom

-7.36891

eV/atom

Energy above Hull

0.0404

eV/atom

Uncorrected Energy

-7.0336

eV/atom

Volume/atom

20.58

Å³

c/a Ratio

1.5165

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0328

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

0.7144

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.9399

J/mol·K

Ω Parameter

0.2331

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.097%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4521

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.953

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6503

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.650

Family

S-rich Multi-Component

Matrix Element

S · 0.667

Related Tasks

Related computation task IDs (2)

aaacbycd aaaebflp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-675380

Reference Citation

The crystal structure and related material properties of Nb15IrS32 were obtained from the Materials Project database (MP-ID: mp-675380, 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_Nb15IrS32
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.99552700
_cell_length_b   9.01565785
_cell_length_c   13.64205957
_cell_angle_alpha   106.25482035
_cell_angle_beta   106.36171772
_cell_angle_gamma   98.51252986
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb15IrS32
_chemical_formula_sum   'Nb15 Ir1 S32'
_cell_volume   987.74311451
_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  0.01353100  0.02256600  0.00194200  1.0
  Nb  Nb1  1  0.73210300  0.25192400  0.99862600  1.0
  Nb  Nb2  1  0.00191500  0.47388200  0.50261300  1.0
  Nb  Nb3  1  0.37419100  0.13376200  0.99882700  1.0
  Nb  Nb4  1  0.72464000  0.75467600  0.49974700  1.0
  Nb  Nb5  1  0.49931500  0.49052700  0.00002600  1.0
  Nb  Nb6  1  0.14052400  0.37065600  0.00028000  1.0
  Nb  Nb7  1  0.24477800  0.72231100  0.99847900  1.0
  Nb  Nb8  1  0.49984100  0.03003200  0.49864200  1.0
  Nb  Nb9  1  0.86114300  0.60127800  0.99744200  1.0
  Nb  Nb10  1  0.11283900  0.86696900  0.50277400  1.0
  Nb  Nb11  1  0.25145600  0.25075000  0.49858600  1.0
  Nb  Nb12  1  0.88438500  0.11310500  0.49993200  1.0
  Nb  Nb13  1  0.62731600  0.89919700  0.00071800  1.0
  Nb  Nb14  1  0.61199000  0.39538800  0.49924200  1.0
  Ir  Ir15  1  0.39797700  0.61223400  0.50032800  1.0
  S  S16  1  0.64398700  0.15239200  0.13135400  1.0
  S  S17  1  0.73430300  0.48561200  0.38003700  1.0
  S  S18  1  0.39973400  0.39787700  0.13208600  1.0
  S  S19  1  0.65123000  0.65302300  0.63577200  1.0
  S  S20  1  0.73105400  0.98390300  0.87409600  1.0
  S  S21  1  0.01764000  0.27446200  0.12426600  1.0
  S  S22  1  0.46753700  0.73225200  0.37616600  1.0
  S  S23  1  0.12739000  0.60548000  0.38876400  1.0
  S  S24  1  0.14231500  0.63920300  0.12584900  1.0
  S  S25  1  0.39452800  0.87597500  0.60805500  1.0
  S  S26  1  0.22496400  0.98070200  0.37491500  1.0
  S  S27  1  0.47344100  0.22557900  0.86646400  1.0
  S  S28  1  0.76816900  0.52162700  0.13163200  1.0
  S  S29  1  0.01272000  0.76435800  0.62086900  1.0
  S  S30  1  0.89155000  0.89152500  0.11542400  1.0
  S  S31  1  0.10491500  0.10148600  0.86698100  1.0
  S  S32  1  0.15423900  0.14156800  0.62597000  1.0
  S  S33  1  0.84892600  0.84469400  0.37273400  1.0
  S  S34  1  0.51925600  0.76905900  0.12100500  1.0
  S  S35  1  0.97434500  0.22173200  0.36964400  1.0
  S  S36  1  0.22862300  0.47035600  0.86709200  1.0
  S  S37  1  0.76659300  0.02619200  0.62610700  1.0
  S  S38  1  0.89552200  0.39126900  0.62502200  1.0
  S  S39  1  0.60774500  0.11238500  0.37647600  1.0
  S  S40  1  0.85486400  0.34845600  0.87472000  1.0
  S  S41  1  0.98198400  0.73183000  0.88380300  1.0
  S  S42  1  0.26870300  0.01456300  0.12051300  1.0
  S  S43  1  0.52456000  0.28121900  0.63088500  1.0
  S  S44  1  0.35163700  0.35325500  0.36794100  1.0
  S  S45  1  0.60542100  0.60916200  0.87940300  1.0
  S  S46  1  0.27895900  0.52556300  0.62303300  1.0
  S  S47  1  0.35348000  0.85423000  0.87899700  1.0

Get direct link