Basic Information
Formula
HoH3Ir
MP-ID
mp-3251465
Elements
3
Sites
10
Density
12.0314
g/cm³
Volume
99.42
ų
Cell a
5.9398
Å
Cell b
5.9398
Å
Cell c
4.6149
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
142.37
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 15.76 | 5.6223 | 41.8 | (1,-1,0) |
| 24.54 | 3.6270 | 8.4 | (1,0,0) |
| 31.37 | 2.8517 | 85.5 | (1,0,1) |
| 31.37 | 2.8517 | 85.5 | (0,1,1) |
| 31.83 | 2.8111 | 62.7 | (2,-2,0) |
| 33.44 | 2.6794 | 10.6 | (2,-1,0) |
| 33.44 | 2.6794 | 10.6 | (1,-2,0) |
| 37.46 | 2.4008 | 34.1 | (2,-2,1) |
| 38.87 | 2.3172 | 100.0 | (2,-1,1) |
| 38.87 | 2.3172 | 100.0 | (1,-2,1) |
| 39.04 | 2.3074 | 66.8 | (0,0,2) |
| 42.34 | 2.1346 | 7.9 | (1,-1,2) |
| 46.65 | 1.9468 | 3.0 | (1,0,2) |
| 47.45 | 1.9159 | 39.5 | (1,1,0) |
| 48.58 | 1.8741 | 10.0 | (3,-3,0) |
| 50.31 | 1.8135 | 2.3 | (2,0,0) |
| 50.31 | 1.8135 | 2.3 | (0,2,0) |
| 51.22 | 1.7835 | 33.4 | (2,-2,2) |
| 52.32 | 1.7485 | 6.5 | (2,-1,2) |
| 52.32 | 1.7485 | 6.5 | (1,-2,2) |
| 52.72 | 1.7364 | 12.0 | (3,-3,1) |
| 58.28 | 1.5832 | 11.3 | (3,-1,0) |
| 58.28 | 1.5832 | 11.3 | (1,-3,0) |
| 61.97 | 1.4975 | 8.0 | (3,-1,1) |
Energy Properties
Formation Energy/atom
-0.73388
eV/atom
Energy/atom
-19.85508
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.8551
eV/atom
Volume/atom
9.94
ų
c/a Ratio
0.7769
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
H · 0.600
Element Family
Alkali-AlkEarth
Solute Fraction
0.400
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
84.340%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3880
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251465
Reference Citation
The crystal structure and related material properties of HoH3Ir were obtained from the Materials Project database (MP-ID: mp-3251465, 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_HoH3Ir
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.93975351
_cell_length_b 5.93975210
_cell_length_c 4.61484890
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 142.36502056
_symmetry_Int_Tables_number 1
_chemical_formula_structural HoH3Ir
_chemical_formula_sum 'Ho2 H6 Ir2'
_cell_volume 99.41947722
_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 0.87435069 0.12565131 0.24999900 1.0
Ho Ho1 1 0.12565131 0.87435069 0.75000000 1.0
H H2 1 0.31187620 0.68812580 0.00545732 1.0
H H3 1 0.08449240 0.91550960 0.24999900 1.0
H H4 1 0.31187620 0.68812580 0.49454168 1.0
H H5 1 0.68812580 0.31187620 0.50545832 1.0
H H6 1 0.91550960 0.08449240 0.75000000 1.0
H H7 1 0.68812580 0.31187620 0.99454268 1.0
Ir Ir8 1 0.58340817 0.41659283 0.24999900 1.0
Ir Ir9 1 0.41659283 0.58340817 0.75000000 1.0
