Basic Information
Formula
LaB2Ir3
MP-ID
mp-10112
Elements
3
Sites
6
Density
14.6724
g/cm³
Volume
83.43
ų
Cell a
5.6298
Å
Cell b
5.6298
Å
Cell c
3.0395
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 |
|---|---|---|---|
| 18.20 | 4.8756 | 6.6 | (1,0,-1,0) |
| 29.39 | 3.0395 | 31.8 | (0,0,0,1) |
| 34.78 | 2.5793 | 24.4 | (0,1,-1,1) |
| 34.78 | 2.5793 | 48.8 | (1,0,-1,1) |
| 36.87 | 2.4378 | 50.0 | (0,2,-2,0) |
| 36.87 | 2.4378 | 100.0 | (2,0,-2,0) |
| 43.84 | 2.0653 | 29.5 | (1,1,-2,1) |
| 43.84 | 2.0653 | 14.8 | (2,-1,-1,1) |
| 47.83 | 1.9017 | 57.6 | (2,0,-2,1) |
| 58.58 | 1.5758 | 22.1 | (2,1,-3,1) |
| 58.58 | 1.5758 | 11.1 | (3,-1,-2,1) |
| 60.96 | 1.5198 | 12.5 | (0,0,0,2) |
| 65.08 | 1.4332 | 4.5 | (0,3,-3,1) |
| 65.08 | 1.4332 | 9.1 | (3,0,-3,1) |
| 66.42 | 1.4075 | 19.3 | (2,2,-4,0) |
| 66.42 | 1.4075 | 9.6 | (4,-2,-2,0) |
| 73.42 | 1.2897 | 41.1 | (2,0,-2,2) |
| 74.26 | 1.2772 | 9.7 | (2,2,-4,1) |
| 74.26 | 1.2772 | 4.9 | (4,-2,-2,1) |
| 77.21 | 1.2355 | 5.0 | (1,3,-4,1) |
| 77.21 | 1.2355 | 9.9 | (4,-1,-3,1) |
| 78.47 | 1.2189 | 5.7 | (0,4,-4,0) |
| 78.47 | 1.2189 | 11.5 | (4,0,-4,0) |
| 85.91 | 1.1313 | 3.8 | (0,4,-4,1) |
Energy Properties
Formation Energy/atom
-0.65000
eV/atom
Energy/atom
-8.11835
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.3046
eV/atom
Volume/atom
13.90
ų
c/a Ratio
0.5399
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0971
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.001160
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
0.6735
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.149%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3927
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.358
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10112
Reference Citation
The crystal structure and related material properties of LaB2Ir3 were obtained from the Materials Project database (MP-ID: mp-10112, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_LaB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.62980707
_cell_length_b 5.62980810
_cell_length_c 3.03950916
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999399
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaB2Ir3
_chemical_formula_sum 'La1 B2 Ir3'
_cell_volume 83.42980305
_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
La La0 1 -0.00000000 0.00000000 -0.00000000 1.0
B B1 1 0.66666700 0.33333300 0.00000000 1.0
B B2 1 0.33333300 0.66666700 0.00000000 1.0
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir4 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir5 1 -0.00000000 0.50000000 0.50000000 1.0
