ZrIr
传统材料 TRAMP-ID: mp-1017541 · Space group: P4/mmm (#123)
Basic Information
Formula
ZrIr
MP-ID
mp-1017541
Elements
2
Sites
2
Density
13.0643
g/cm³
Volume
36.03
ų
Cell a
3.1361
Å
Cell b
3.1361
Å
Cell c
3.6631
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.30 | 3.6631 | 8.6 | (0,0,1) |
| 28.46 | 3.1361 | 11.8 | (1,0,0) |
| 37.76 | 2.3823 | 100.0 | (1,0,1) |
| 40.69 | 2.2176 | 40.6 | (1,1,0) |
| 47.96 | 1.8970 | 6.1 | (1,1,1) |
| 49.78 | 1.8315 | 11.4 | (0,0,2) |
| 58.34 | 1.5816 | 3.5 | (1,0,2) |
| 58.90 | 1.5681 | 13.7 | (2,0,0) |
| 64.66 | 1.4415 | 2.6 | (2,0,1) |
| 66.17 | 1.4122 | 19.3 | (1,1,2) |
| 66.69 | 1.4025 | 2.4 | (2,1,0) |
| 72.11 | 1.3098 | 29.9 | (2,1,1) |
| 80.66 | 1.1911 | 11.1 | (2,0,2) |
| 85.30 | 1.1378 | 9.8 | (1,0,3) |
| 87.63 | 1.1135 | 2.5 | (2,1,2) |
| 88.10 | 1.1088 | 4.6 | (2,2,0) |
Energy Properties
Formation Energy/atom
-0.93647
eV/atom
Energy/atom
-38.49105
eV/atom
Energy above Hull
0.0728
eV/atom
Uncorrected Energy
-9.4830
eV/atom
Volume/atom
18.01
ų
c/a Ratio
1.1680
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0025
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.741
Family
Zr-based Alloy
Matrix Element
Zr · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017541
Reference Citation
The crystal structure and related material properties of ZrIr were obtained from the Materials Project database (MP-ID: mp-1017541, 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_ZrIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13610600
_cell_length_b 3.13610600
_cell_length_c 3.66306800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrIr
_chemical_formula_sum 'Zr1 Ir1'
_cell_volume 36.02686296
_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
Zr Zr0 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir1 1 0.00000000 0.00000000 0.00000000 1.0
