Basic Information
Formula
YbB2Ir3
MP-ID
mp-1025071
Elements
3
Sites
6
Density
16.1125
g/cm³
Volume
79.49
ų
Cell a
5.4076
Å
Cell b
5.4076
Å
Cell c
3.1389
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 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.43 | 3.1389 | 19.8 | (0,0,0,1) |
| 34.40 | 2.6074 | 62.6 | (1,0,-1,1) |
| 38.44 | 2.3416 | 100.0 | (2,0,-2,0) |
| 44.21 | 2.0486 | 23.7 | (2,-1,-1,1) |
| 44.21 | 2.0486 | 11.9 | (1,1,-2,1) |
| 48.50 | 1.8769 | 31.8 | (2,0,-2,1) |
| 58.84 | 1.5695 | 10.4 | (0,0,0,2) |
| 60.00 | 1.5418 | 25.9 | (3,-1,-2,1) |
| 66.95 | 1.3977 | 3.5 | (3,-3,0,1) |
| 66.95 | 1.3977 | 6.9 | (3,0,-3,1) |
| 69.54 | 1.3519 | 12.6 | (4,-2,-2,0) |
| 69.54 | 1.3519 | 6.3 | (2,2,-4,0) |
| 72.50 | 1.3037 | 31.9 | (2,0,-2,2) |
| 76.76 | 1.2416 | 5.1 | (4,-2,-2,1) |
| 76.76 | 1.2416 | 2.5 | (2,2,-4,1) |
| 79.93 | 1.2002 | 3.8 | (4,-3,-1,1) |
| 79.93 | 1.2002 | 7.6 | (4,-1,-3,1) |
| 82.37 | 1.1708 | 3.8 | (4,-4,0,0) |
| 82.37 | 1.1708 | 7.7 | (4,0,-4,0) |
| 89.30 | 1.0970 | 2.0 | (4,-4,0,1) |
| 89.30 | 1.0970 | 4.0 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
-0.77008
eV/atom
Energy/atom
-35.48677
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.4868
eV/atom
Volume/atom
13.25
ų
c/a Ratio
0.5805
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
KVRH
232.651
GPa
GVRH
131.531
GPa
Young's Modulus E
332.023
GPa
Poisson Ratio ν
0.262
Pugh Ratio K/G
1.769
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.076
Lame λ
144.964
GPa
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
1.8562
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.338%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3927
smaller = more stable mixing
VEC
7.833
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-1025071
Reference Citation
The crystal structure and related material properties of YbB2Ir3 were obtained from the Materials Project database (MP-ID: mp-1025071, 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_YbB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.40758037
_cell_length_b 5.40758037
_cell_length_c 3.13891349
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000494
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbB2Ir3
_chemical_formula_sum 'Yb1 B2 Ir3'
_cell_volume 79.49062691
_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
Yb Yb0 1 0.00000000 0.00000000 0.50000000 1.0
B B1 1 0.66666700 0.33333300 0.50000000 1.0
B B2 1 0.33333300 0.66666700 0.50000000 1.0
Ir Ir3 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir4 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir5 1 0.50000000 0.00000000 0.00000000 1.0
