Basic Information
Formula
Ca9YIr4
MP-ID
mp-3293847
Elements
3
Sites
14
Density
5.2471
g/cm³
Volume
385.61
ų
Cell a
6.5089
Å
Cell b
7.5387
Å
Cell c
8.5748
Å
α Angle
97.27
°
β Angle
112.30
°
γ Angle
90.00
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 11.26 | 7.8586 | 35.7 | (0,0,1) |
| 11.85 | 7.4679 | 3.9 | (0,1,0) |
| 14.73 | 6.0136 | 32.0 | (1,0,-1) |
| 15.21 | 5.8260 | 1.7 | (0,1,-1) |
| 18.45 | 4.8083 | 10.0 | (1,1,-1) |
| 19.43 | 4.5685 | 85.4 | (1,-1,-1) |
| 19.43 | 4.5685 | 85.4 | (1,1,0) |
| 22.63 | 3.9293 | 40.6 | (0,0,2) |
| 23.70 | 3.7536 | 100.0 | (1,1,-2) |
| 23.83 | 3.7340 | 8.7 | (0,2,0) |
| 24.96 | 3.5670 | 31.9 | (0,2,-1) |
| 25.97 | 3.4308 | 17.1 | (1,-1,-2) |
| 27.41 | 3.2544 | 17.8 | (2,0,-1) |
| 27.82 | 3.2069 | 10.0 | (0,2,1) |
| 28.80 | 3.1003 | 4.7 | (1,-2,-1) |
| 29.71 | 3.0068 | 2.6 | (2,0,-2) |
| 29.95 | 2.9834 | 2.5 | (2,1,-1) |
| 30.68 | 2.9139 | 9.4 | (1,2,-2) |
| 30.69 | 2.9130 | 9.8 | (0,2,-2) |
| 31.49 | 2.8412 | 28.7 | (2,1,-2) |
| 31.61 | 2.8306 | 1.9 | (1,0,-3) |
| 31.61 | 2.8306 | 1.9 | (1,0,2) |
| 32.41 | 2.7620 | 14.4 | (1,1,-3) |
| 32.68 | 2.7400 | 31.3 | (2,-1,-2) |
Energy Properties
Formation Energy/atom
-0.41827
eV/atom
Energy/atom
-21.35368
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3537
eV/atom
Volume/atom
27.54
ų
c/a Ratio
1.3174
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
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
Ca · 0.643
Element Family
N/A
Solute Fraction
0.357
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.629
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.643
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293847
Reference Citation
The crystal structure and related material properties of Ca9YIr4 were obtained from the Materials Project database (MP-ID: mp-3293847, 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_Ca9YIr4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.50884773
_cell_length_b 7.53874135
_cell_length_c 8.57475510
_cell_angle_alpha 97.26968386
_cell_angle_beta 112.30492020
_cell_angle_gamma 89.99999931
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca9YIr4
_chemical_formula_sum 'Ca9 Y1 Ir4'
_cell_volume 385.61055930
_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
Ca Ca0 1 0.97081838 0.91834155 0.17220016 1.0
Ca Ca1 1 0.79861722 0.58165845 0.82779984 1.0
Ca Ca2 1 0.02350033 0.08169826 0.82558677 1.0
Ca Ca3 1 0.19791457 0.41830174 0.17441323 1.0
Ca Ca4 1 0.63804881 0.82346322 0.43383912 1.0
Ca Ca5 1 0.20420769 0.67653678 0.56616088 1.0
Ca Ca6 1 0.36176585 0.17720919 0.56258563 1.0
Ca Ca7 1 0.79918122 0.32279081 0.43741437 1.0
Ca Ca8 1 0.42606829 0.75000000 0.00000000 1.0
Y Y9 1 0.56515436 0.25000000 1.00000000 1.0
Ir Ir10 1 0.81732721 0.57182634 0.21380759 1.0
Ir Ir11 1 0.60351862 0.92817366 0.78619241 1.0
Ir Ir12 1 0.18951482 0.41358099 0.78515219 1.0
Ir Ir13 1 0.40436362 0.08641901 0.21484781 1.0
