Zn11Ir2
传统材料 TRAMP-ID: mp-30747 · Space group: I-43m (#217)
Basic Information
Formula
Zn11Ir2
MP-ID
mp-30747
Elements
2
Sites
26
Density
9.9559
g/cm³
Volume
368.25
ų
Cell a
7.8208
Å
Cell b
7.8208
Å
Cell c
7.8208
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cI
Stability
Yes
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 13.87 | 6.3858 | 5.0 | (0,0,1) |
| 13.87 | 6.3858 | 10.0 | (1,0,0) |
| 13.87 | 6.3857 | 10.0 | (1,0,-1) |
| 13.87 | 6.3857 | 5.0 | (1,-1,0) |
| 19.66 | 4.5154 | 8.9 | (1,-1,-1) |
| 19.66 | 4.5154 | 17.9 | (1,1,-1) |
| 24.14 | 3.6869 | 17.7 | (1,0,1) |
| 24.14 | 3.6869 | 8.8 | (1,1,0) |
| 24.14 | 3.6868 | 8.8 | (1,0,-2) |
| 24.14 | 3.6868 | 8.8 | (0,1,-2) |
| 24.14 | 3.6868 | 26.5 | (2,0,-1) |
| 24.14 | 3.6868 | 8.8 | (2,-1,0) |
| 24.14 | 3.6868 | 8.8 | (1,1,-2) |
| 24.14 | 3.6868 | 17.7 | (2,-1,-1) |
| 27.94 | 3.1928 | 1.6 | (2,0,-2) |
| 31.32 | 2.8558 | 1.1 | (1,-1,-2) |
| 31.32 | 2.8558 | 2.2 | (1,-1,2) |
| 31.32 | 2.8558 | 2.2 | (2,1,-1) |
| 31.32 | 2.8558 | 1.1 | (2,-1,1) |
| 31.32 | 2.8558 | 1.1 | (2,-1,-2) |
| 31.32 | 2.8558 | 4.3 | (2,1,-2) |
| 31.32 | 2.8558 | 1.1 | (2,-2,1) |
| 42.47 | 2.1286 | 68.8 | (0,0,3) |
| 42.47 | 2.1286 | 87.6 | (0,3,0) |
Energy Properties
Formation Energy/atom
-0.22585
eV/atom
Energy/atom
-15.82087
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.8209
eV/atom
Volume/atom
14.16
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.846
Element Family
N/A
Solute Fraction
0.154
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.873
Family
Zn-based Alloy
Matrix Element
Zn · 0.846
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30747
Reference Citation
The crystal structure and related material properties of Zn11Ir2 were obtained from the Materials Project database (MP-ID: mp-30747, 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_Zn11Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.82081093
_cell_length_b 7.82081227
_cell_length_c 7.82081692
_cell_angle_alpha 109.47070170
_cell_angle_beta 109.47073208
_cell_angle_gamma 109.47069688
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zn11Ir2
_chemical_formula_sum 'Zn22 Ir4'
_cell_volume 368.24943053
_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
Zn Zn0 1 0.73325492 0.73325718 0.38239823 1.0
Zn Zn1 1 0.35085285 0.61759237 0.35085304 1.0
Zn Zn2 1 0.61759881 0.35086145 0.35085902 1.0
Zn Zn3 1 0.99999380 0.64914021 0.26673299 1.0
Zn Zn4 1 0.21159492 0.21160160 0.21159839 1.0
Zn Zn5 1 0.78837629 1.00000465 1.00000114 1.0
Zn Zn6 1 0.99999962 0.78835876 1.00000325 1.0
Zn Zn7 1 0.99999693 1.00000572 0.78837352 1.0
Zn Zn8 1 0.00001431 0.35666684 0.35666799 1.0
Zn Zn9 1 0.64334584 0.00000505 0.64334723 1.0
Zn Zn10 1 0.35666806 0.00001881 0.35667173 1.0
Zn Zn11 1 0.35666880 0.35667026 0.00001564 1.0
Zn Zn12 1 0.64334943 0.64334779 1.00000251 1.0
Zn Zn13 1 1.00000000 0.64334709 0.64334555 1.0
Zn Zn14 1 0.35085586 0.35085745 0.61759507 1.0
Zn Zn15 1 0.64915127 0.26674084 0.99999687 1.0
Zn Zn16 1 0.26673331 0.64913687 0.99999453 1.0
Zn Zn17 1 0.99999679 0.26673678 0.64914804 1.0
Zn Zn18 1 0.38239893 0.73325241 0.73325374 1.0
Zn Zn19 1 0.73325402 0.38239488 0.73325364 1.0
Zn Zn20 1 0.26673067 0.99999301 0.64914019 1.0
Zn Zn21 1 0.64914490 0.99999130 0.26673432 1.0
Ir Ir22 1 0.00000226 0.00000197 0.34635322 1.0
Ir Ir23 1 0.00000182 0.34635502 0.00000187 1.0
Ir Ir24 1 0.34635315 0.00000281 0.00000259 1.0
Ir Ir25 1 0.65365845 0.65365989 0.65365870 1.0
