Basic Information
Formula
Th4NiIr13
MP-ID
mp-3294081
Elements
3
Sites
18
Density
17.9337
g/cm³
Volume
322.75
ų
Cell a
5.3234
Å
Cell b
5.3234
Å
Cell c
13.5055
Å
α Angle
78.63
°
β Angle
78.63
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 6.72 | 13.1511 | 2.4 | (0,0,1) |
| 19.38 | 4.5790 | 4.9 | (1,1,1) |
| 19.38 | 4.5790 | 2.4 | (1,0,0) |
| 19.78 | 4.4892 | 2.4 | (1,1,0) |
| 19.78 | 4.4892 | 1.2 | (1,0,1) |
| 20.26 | 4.3837 | 2.3 | (0,0,3) |
| 21.27 | 4.1765 | 1.5 | (1,1,2) |
| 22.33 | 3.9806 | 1.0 | (1,1,-1) |
| 26.47 | 3.3678 | 1.1 | (0,1,3) |
| 27.12 | 3.2878 | 2.2 | (0,0,4) |
| 29.81 | 2.9975 | 24.1 | (1,1,4) |
| 29.81 | 2.9975 | 12.0 | (1,0,-3) |
| 31.61 | 2.8309 | 29.8 | (1,0,4) |
| 33.67 | 2.6617 | 12.7 | (1,2,1) |
| 33.67 | 2.6617 | 25.5 | (2,1,1) |
| 36.42 | 2.4672 | 1.4 | (2,1,3) |
| 37.40 | 2.4045 | 11.0 | (1,0,5) |
| 39.15 | 2.3012 | 37.0 | (2,2,1) |
| 39.15 | 2.3012 | 18.5 | (2,0,1) |
| 39.35 | 2.2895 | 16.1 | (2,2,2) |
| 39.61 | 2.2751 | 50.0 | (1,2,4) |
| 39.61 | 2.2751 | 100.0 | (2,1,4) |
| 40.18 | 2.2446 | 4.2 | (2,2,0) |
| 40.78 | 2.2126 | 7.5 | (2,2,3) |
Energy Properties
Formation Energy/atom
-0.68166
eV/atom
Energy/atom
-55.49024
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-55.4902
eV/atom
Volume/atom
17.93
ų
c/a Ratio
2.5370
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0246
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.722
Element Family
5d-TM
Solute Fraction
0.278
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7298
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.0679
J/mol·K
Ω Parameter
6.9916
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.988%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3714
smaller = more stable mixing
VEC
7.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.208
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6643
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294081
Reference Citation
The crystal structure and related material properties of Th4NiIr13 were obtained from the Materials Project database (MP-ID: mp-3294081, 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_Th4NiIr13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32337159
_cell_length_b 5.32337249
_cell_length_c 13.50545745
_cell_angle_alpha 78.63360932
_cell_angle_beta 78.63360983
_cell_angle_gamma 59.99999326
_symmetry_Int_Tables_number 1
_chemical_formula_structural Th4NiIr13
_chemical_formula_sum 'Th4 Ni1 Ir13'
_cell_volume 322.74991268
_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
Th Th0 1 0.95023404 0.95023404 0.14929789 1.0
Th Th1 1 0.04929566 0.04929566 0.85211201 1.0
Th Th2 1 0.85246072 0.85246072 0.44261885 1.0
Th Th3 1 0.14619195 0.14619195 0.56142415 1.0
Ni Ni4 1 0.38853601 0.38853601 0.83438997 1.0
Ir Ir5 1 0.38975867 0.38975867 0.32876403 1.0
Ir Ir6 1 0.89171962 0.38975867 0.32876403 1.0
Ir Ir7 1 0.38975867 0.89171962 0.32876403 1.0
Ir Ir8 1 0.60726320 0.60726320 0.67411553 1.0
Ir Ir9 1 0.11135807 0.60726320 0.67411553 1.0
Ir Ir10 1 0.60726320 0.11135807 0.67411553 1.0
Ir Ir11 1 0.00293393 0.50023494 0.99659518 1.0
Ir Ir12 1 0.50023494 0.00293393 0.99659518 1.0
Ir Ir13 1 0.50023494 0.50023494 0.99659518 1.0
Ir Ir14 1 0.72243510 0.72243510 0.83269269 1.0
Ir Ir15 1 0.27847102 0.27847102 0.16458694 1.0
Ir Ir16 1 0.61225074 0.61225074 0.16324977 1.0
Ir Ir17 1 0.49959850 0.49959850 0.50120550 1.0
