Basic Information
Formula
Nb3IrS10
MP-ID
mp-3293817
Elements
3
Sites
14
Density
4.5457
g/cm³
Volume
289.17
ų
Cell a
3.4134
Å
Cell b
9.2546
Å
Cell c
9.8904
Å
α Angle
67.75
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.66 | 9.1540 | 9.4 | (0,0,1) |
| 10.33 | 8.5655 | 100.0 | (0,1,0) |
| 11.16 | 7.9291 | 6.3 | (0,1,1) |
| 16.64 | 5.3284 | 57.2 | (0,1,-1) |
| 18.19 | 4.8767 | 11.8 | (0,1,2) |
| 19.27 | 4.6059 | 7.4 | (0,2,1) |
| 19.39 | 4.5770 | 2.5 | (0,0,2) |
| 20.74 | 4.2828 | 1.1 | (0,2,0) |
| 22.43 | 3.9646 | 1.5 | (0,2,2) |
| 25.30 | 3.5206 | 1.2 | (0,1,-2) |
| 26.10 | 3.4146 | 8.3 | (0,2,-1) |
| 27.05 | 3.2958 | 6.9 | (0,1,3) |
| 27.90 | 3.1983 | 1.4 | (1,0,1) |
| 28.14 | 3.1709 | 1.3 | (1,1,0) |
| 28.47 | 3.1352 | 5.9 | (1,1,1) |
| 28.79 | 3.1012 | 8.5 | (0,2,3) |
| 31.12 | 2.8742 | 1.0 | (1,1,-1) |
| 32.01 | 2.7964 | 7.2 | (1,1,2) |
| 32.65 | 2.7424 | 55.8 | (1,2,1) |
| 32.73 | 2.7363 | 7.3 | (1,0,2) |
| 34.68 | 2.5867 | 1.2 | (1,2,2) |
| 34.75 | 2.5819 | 2.8 | (0,1,-3) |
| 36.61 | 2.4549 | 15.1 | (0,1,4) |
| 36.67 | 2.4506 | 3.4 | (1,1,-2) |
Energy Properties
Formation Energy/atom
-0.87419
eV/atom
Energy/atom
-15.65290
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.6529
eV/atom
Volume/atom
20.65
ų
c/a Ratio
2.8975
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0009
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.714
Element Family
Metalloid-Nonmetal
Solute Fraction
0.286
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7589
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.3098
J/mol·K
Ω Parameter
0.3491
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.096%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3998
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.199
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6908
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293817
Reference Citation
The crystal structure and related material properties of Nb3IrS10 were obtained from the Materials Project database (MP-ID: mp-3293817, 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
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Raw CIF Data
# generated using pymatgen
data_Nb3IrS10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.41337245
_cell_length_b 9.25458486
_cell_length_c 9.89039104
_cell_angle_alpha 67.75069909
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Nb3IrS10
_chemical_formula_sum 'Nb3 Ir1 S10'
_cell_volume 289.16896473
_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 0.00000000 0.28967669 0.62833850 1.0
Nb Nb1 1 0.50000000 0.71007449 0.36582984 1.0
Nb Nb2 1 0.50000000 0.45152241 0.91044655 1.0
Ir Ir3 1 0.00000000 0.54846291 0.10717771 1.0
S S4 1 0.50000000 0.07120822 0.73476082 1.0
S S5 1 0.00000000 0.93148681 0.25929563 1.0
S S6 1 0.50000000 0.49235908 0.62864825 1.0
S S7 1 0.00000000 0.51088592 0.36122627 1.0
S S8 1 0.50000000 0.16429385 0.51360995 1.0
S S9 1 0.00000000 0.83538811 0.47994109 1.0
S S10 1 0.00000000 0.25554762 0.90114939 1.0
S S11 1 0.50000000 0.73138145 0.09627061 1.0
S S12 1 0.00000000 0.65830849 0.84720238 1.0
S S13 1 0.50000000 0.34940494 0.16610600 1.0
