Basic Information
Formula
CeB2Ir3
MP-ID
mp-11593
Elements
3
Sites
6
Density
14.9701
g/cm³
Volume
81.90
ų
Cell a
5.5691
Å
Cell b
5.5692
Å
Cell c
3.0493
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 |
|---|---|---|---|
| 18.40 | 4.8231 | 4.0 | (0,1,-1,0) |
| 18.40 | 4.8230 | 4.0 | (1,-1,0,0) |
| 18.40 | 4.8230 | 4.0 | (1,0,-1,0) |
| 29.29 | 3.0493 | 64.8 | (0,0,0,1) |
| 34.81 | 2.5774 | 50.6 | (0,1,-1,1) |
| 34.81 | 2.5774 | 50.6 | (1,-1,0,1) |
| 34.81 | 2.5774 | 50.6 | (1,0,-1,1) |
| 37.29 | 2.4115 | 100.0 | (0,2,-2,0) |
| 37.29 | 2.4115 | 100.0 | (2,-2,0,0) |
| 37.29 | 2.4115 | 100.0 | (2,0,-2,0) |
| 44.04 | 2.0562 | 30.3 | (1,-2,1,1) |
| 44.04 | 2.0562 | 30.3 | (1,1,-2,1) |
| 44.04 | 2.0562 | 30.3 | (2,-1,-1,1) |
| 48.10 | 1.8915 | 38.2 | (0,2,-2,1) |
| 48.10 | 1.8915 | 38.2 | (2,-2,0,1) |
| 48.10 | 1.8915 | 38.2 | (2,0,-2,1) |
| 59.04 | 1.5647 | 11.3 | (1,-3,2,1) |
| 59.04 | 1.5647 | 11.3 | (2,-3,1,1) |
| 59.04 | 1.5647 | 11.3 | (1,2,-3,1) |
| 59.04 | 1.5647 | 11.3 | (2,1,-3,1) |
| 59.04 | 1.5647 | 11.3 | (3,-2,-1,1) |
| 59.04 | 1.5646 | 11.3 | (3,-1,-2,1) |
| 60.75 | 1.5247 | 26.0 | (0,0,0,2) |
| 65.65 | 1.4221 | 9.2 | (0,3,-3,1) |
Energy Properties
Formation Energy/atom
-0.67196
eV/atom
Energy/atom
-8.30713
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-34.5323
eV/atom
Volume/atom
13.65
ų
c/a Ratio
0.5476
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.8225
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.010040
μB/ų
Elastic Properties
KVRH
243.781
GPa
GVRH
122.516
GPa
Young's Modulus E
314.810
GPa
Poisson Ratio ν
0.285
Pugh Ratio K/G
1.990
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.623
Lame λ
162.104
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
0.6444
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.201%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3853
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.411
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-11593
Reference Citation
The crystal structure and related material properties of CeB2Ir3 were obtained from the Materials Project database (MP-ID: mp-11593, 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_CeB2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.56908789
_cell_length_b 5.56917209
_cell_length_c 3.04932862
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99992078
_symmetry_Int_Tables_number 1
_chemical_formula_structural CeB2Ir3
_chemical_formula_sum 'Ce1 B2 Ir3'
_cell_volume 81.90490640
_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
Ce Ce0 1 0.00000000 0.00000000 -0.00000000 1.0
B B1 1 0.66671214 0.33338395 0.00000000 1.0
B B2 1 0.33328786 0.66661605 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
