Basic Information
Formula
SbIr
MP-ID
mp-10125
Elements
2
Sites
4
Density
13.0280
g/cm³
Volume
80.04
ų
Cell a
4.0626
Å
Cell b
4.0626
Å
Cell c
5.5997
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 25.31 | 3.5183 | 47.0 | (1,0,-1,0) |
| 30.00 | 2.9791 | 41.8 | (1,0,-1,1) |
| 31.97 | 2.7998 | 2.4 | (0,0,0,2) |
| 41.21 | 2.1908 | 100.0 | (1,0,-1,2) |
| 44.61 | 2.0313 | 41.0 | (2,-1,-1,0) |
| 44.61 | 2.0313 | 20.5 | (1,1,-2,0) |
| 51.98 | 1.7592 | 2.3 | (2,-2,0,0) |
| 51.98 | 1.7592 | 4.6 | (2,0,-2,0) |
| 54.69 | 1.6783 | 7.5 | (2,0,-2,1) |
| 55.75 | 1.6489 | 7.1 | (1,0,-1,3) |
| 55.92 | 1.6442 | 2.2 | (2,-1,-1,2) |
| 55.92 | 1.6442 | 1.1 | (1,1,-2,2) |
| 62.34 | 1.4895 | 29.7 | (2,0,-2,2) |
| 66.83 | 1.3999 | 6.1 | (0,0,0,4) |
| 70.86 | 1.3298 | 3.8 | (3,-1,-2,0) |
| 70.86 | 1.3298 | 1.9 | (2,1,-3,0) |
| 72.70 | 1.3007 | 5.2 | (1,0,-1,4) |
| 73.15 | 1.2938 | 4.2 | (3,-1,-2,1) |
| 73.15 | 1.2938 | 2.1 | (2,1,-3,1) |
| 74.05 | 1.2802 | 3.0 | (2,0,-2,3) |
| 79.85 | 1.2012 | 19.7 | (3,-1,-2,2) |
| 79.85 | 1.2012 | 9.8 | (2,1,-3,2) |
| 82.20 | 1.1728 | 3.5 | (3,-3,0,0) |
| 82.20 | 1.1728 | 7.0 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
-0.25844
eV/atom
Energy/atom
-39.29127
eV/atom
Energy above Hull
0.0812
eV/atom
Uncorrected Energy
-6.6883
eV/atom
Volume/atom
20.01
ų
c/a Ratio
1.3783
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
160.755
GPa
GVRH
61.559
GPa
Young's Modulus E
163.772
GPa
Poisson Ratio ν
0.330
Pugh Ratio K/G
2.611
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.477
Lame λ
119.716
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.570
Family
Binary Alloy
Matrix Element
Sb · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10125
Reference Citation
The crystal structure and related material properties of SbIr were obtained from the Materials Project database (MP-ID: mp-10125, 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_SbIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06259434
_cell_length_b 4.06259434
_cell_length_c 5.59965200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000551
_symmetry_Int_Tables_number 1
_chemical_formula_structural SbIr
_chemical_formula_sum 'Sb2 Ir2'
_cell_volume 80.03843041
_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
Sb Sb0 1 0.66666700 0.33333300 0.75000000 1.0
Sb Sb1 1 0.33333300 0.66666700 0.25000000 1.0
Ir Ir2 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1.0
