Basic Information
Formula
Ho3IrI3
MP-ID
mp-3295767
Elements
3
Sites
14
Density
7.7812
g/cm³
Volume
455.71
ų
Cell a
4.2618
Å
Cell b
8.7486
Å
Cell c
12.2484
Å
α Angle
86.28
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/m
Point Group
2/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 |
|---|---|---|---|
| 7.23 | 12.2226 | 100.0 | (0,0,1) |
| 10.13 | 8.7301 | 80.4 | (0,1,0) |
| 12.07 | 7.3327 | 17.6 | (0,1,1) |
| 23.49 | 3.7873 | 1.4 | (0,1,3) |
| 24.15 | 3.6847 | 5.5 | (1,1,1) |
| 24.28 | 3.6664 | 2.1 | (0,2,2) |
| 25.48 | 3.4957 | 2.7 | (1,0,2) |
| 25.84 | 3.4478 | 4.5 | (0,2,-2) |
| 27.12 | 3.2876 | 1.4 | (1,1,2) |
| 27.84 | 3.2044 | 6.9 | (1,1,-2) |
| 28.99 | 3.0798 | 2.4 | (0,2,3) |
| 29.23 | 3.0556 | 44.9 | (0,0,4) |
| 29.29 | 3.0494 | 83.5 | (1,2,0) |
| 29.88 | 2.9907 | 16.3 | (1,2,1) |
| 30.35 | 2.9450 | 7.8 | (1,0,3) |
| 30.36 | 2.9443 | 3.1 | (0,1,4) |
| 30.53 | 2.9277 | 20.6 | (1,2,-1) |
| 30.98 | 2.8864 | 1.5 | (0,2,-3) |
| 31.64 | 2.8274 | 12.6 | (0,1,-4) |
| 32.21 | 2.7794 | 16.7 | (1,2,2) |
| 33.23 | 2.6962 | 4.0 | (0,3,2) |
| 33.43 | 2.6805 | 5.3 | (1,2,-2) |
| 34.73 | 2.5833 | 3.7 | (0,2,4) |
| 35.00 | 2.5636 | 5.5 | (0,3,-2) |
Energy Properties
Formation Energy/atom
-1.34463
eV/atom
Energy/atom
-33.44169
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-33.4417
eV/atom
Volume/atom
32.55
ų
c/a Ratio
2.8740
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0222
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ho · 0.429
Element Family
Lanthanide
Solute Fraction
0.571
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0042
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3493
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.567%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6679
smaller = more stable mixing
VEC
8.143
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9141
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295767
Reference Citation
The crystal structure and related material properties of Ho3IrI3 were obtained from the Materials Project database (MP-ID: mp-3295767, 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_Ho3IrI3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.26179098
_cell_length_b 8.74858769
_cell_length_c 12.24839458
_cell_angle_alpha 86.27897864
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho3IrI3
_chemical_formula_sum 'Ho6 Ir2 I6'
_cell_volume 455.71439819
_cell_formula_units_Z 2
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
Ho Ho0 1 0.75000000 0.14211231 0.12863067 1.0
Ho Ho1 1 0.25000000 0.85788769 0.87136933 1.0
Ho Ho2 1 0.75000000 0.09588650 0.68678362 1.0
Ho Ho3 1 0.25000000 0.90411350 0.31321638 1.0
Ho Ho4 1 0.25000000 0.24682788 0.90201176 1.0
Ho Ho5 1 0.75000000 0.75317212 0.09798824 1.0
Ir Ir6 1 0.75000000 0.04720850 0.90778165 1.0
Ir Ir7 1 0.25000000 0.95279150 0.09221835 1.0
I I8 1 0.25000000 0.42940604 0.13342425 1.0
I I9 1 0.75000000 0.57059396 0.86657575 1.0
I I10 1 0.25000000 0.34907552 0.63872862 1.0
I I11 1 0.75000000 0.65092448 0.36127138 1.0
I I12 1 0.75000000 0.14301756 0.39276404 1.0
I I13 1 0.25000000 0.85698244 0.60723596 1.0
