Basic Information
Formula
UB2Ir3
MP-ID
mp-10116
Elements
3
Sites
6
Density
17.0260
g/cm³
Volume
81.56
ų
Cell a
5.4281
Å
Cell b
5.4281
Å
Cell c
3.1965
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 27.91 | 3.1965 | 25.8 | (0,0,0,1) |
| 33.91 | 2.6433 | 100.0 | (1,-1,0,1) |
| 33.91 | 2.6433 | 50.0 | (1,0,-1,1) |
| 38.29 | 2.3505 | 67.1 | (2,-2,0,0) |
| 38.29 | 2.3504 | 67.1 | (0,2,-2,0) |
| 38.29 | 2.3504 | 67.1 | (2,0,-2,0) |
| 43.76 | 2.0689 | 27.9 | (1,-2,1,1) |
| 43.76 | 2.0689 | 27.9 | (2,-1,-1,1) |
| 43.76 | 2.0689 | 27.9 | (1,1,-2,1) |
| 48.05 | 1.8936 | 13.7 | (2,-2,0,1) |
| 48.05 | 1.8936 | 13.7 | (0,2,-2,1) |
| 48.05 | 1.8936 | 13.7 | (2,0,-2,1) |
| 57.68 | 1.5982 | 21.9 | (0,0,0,2) |
| 59.53 | 1.5530 | 10.4 | (2,-3,1,1) |
| 59.53 | 1.5530 | 10.4 | (1,-3,2,1) |
| 59.53 | 1.5530 | 10.4 | (3,-2,-1,1) |
| 59.53 | 1.5530 | 20.7 | (3,-1,-2,1) |
| 59.53 | 1.5530 | 10.4 | (2,1,-3,1) |
| 66.45 | 1.4070 | 8.3 | (3,-3,0,1) |
| 66.45 | 1.4070 | 8.3 | (0,3,-3,1) |
| 66.45 | 1.4070 | 8.3 | (3,0,-3,1) |
| 69.23 | 1.3570 | 12.8 | (2,-4,2,0) |
| 69.23 | 1.3570 | 12.8 | (4,-2,-2,0) |
| 69.23 | 1.3570 | 12.8 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.51198
eV/atom
Energy/atom
-9.03957
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-42.5838
eV/atom
Volume/atom
13.59
ų
c/a Ratio
0.5889
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.1153
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.025930
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
1.8971
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.338%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2907
smaller = more stable mixing
VEC
6.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.579
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10116
Reference Citation
The crystal structure and related material properties of UB2Ir3 were obtained from the Materials Project database (MP-ID: mp-10116, 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_UB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.42811951
_cell_length_b 5.42812241
_cell_length_c 3.19647148
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00004061
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB2Ir3
_chemical_formula_sum 'U1 B2 Ir3'
_cell_volume 81.56433918
_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
U U0 1 -0.00000000 -0.00000000 0.00000000 1.0
B B1 1 0.66666500 0.33333300 -0.00000000 1.0
B B2 1 0.33333500 0.66666700 0.00000000 1.0
Ir Ir3 1 0.50000000 -0.00000000 0.50000000 1.0
Ir Ir4 1 -0.00000000 0.50000000 0.50000000 1.0
Ir Ir5 1 0.50000000 0.50000000 0.50000000 1.0
