Basic Information
Formula
Ca3Ga3Ir2
MP-ID
mp-31481
Elements
3
Sites
32
Density
6.8067
g/cm³
Volume
696.58
ų
Cell a
5.8174
Å
Cell b
8.1007
Å
Cell c
14.7818
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 11.97 | 7.3909 | 48.4 | (0,0,2) |
| 16.38 | 5.4132 | 29.2 | (1,0,1) |
| 18.78 | 4.7252 | 100.0 | (1,1,0) |
| 19.73 | 4.5008 | 37.5 | (1,1,1) |
| 22.33 | 3.9811 | 5.2 | (1,1,2) |
| 22.76 | 3.9063 | 36.8 | (0,2,1) |
| 23.66 | 3.7598 | 52.0 | (1,0,3) |
| 24.08 | 3.6954 | 12.3 | (0,0,4) |
| 26.13 | 3.4104 | 17.4 | (1,1,3) |
| 26.82 | 3.3240 | 9.7 | (1,2,0) |
| 27.50 | 3.2430 | 1.5 | (1,2,1) |
| 28.53 | 3.1289 | 18.7 | (0,2,3) |
| 29.46 | 3.0315 | 3.4 | (1,2,2) |
| 30.71 | 2.9109 | 1.9 | (1,1,4) |
| 30.74 | 2.9087 | 4.8 | (2,0,0) |
| 32.81 | 2.7299 | 18.1 | (0,2,4) |
| 33.28 | 2.6918 | 30.5 | (2,1,1) |
| 34.02 | 2.6355 | 5.4 | (1,0,5) |
| 34.95 | 2.5671 | 1.1 | (2,1,2) |
| 35.83 | 2.5062 | 1.8 | (1,1,5) |
| 36.35 | 2.4713 | 50.2 | (1,2,4) |
| 36.47 | 2.4636 | 32.3 | (0,0,6) |
| 36.69 | 2.4492 | 37.1 | (1,3,0) |
| 37.21 | 2.4163 | 28.6 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.70612
eV/atom
Energy/atom
-20.72636
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.7264
eV/atom
Volume/atom
21.77
ų
c/a Ratio
2.5410
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.9426
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001350
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.375
Element Family
N/A
Solute Fraction
0.625
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.450
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.375
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31481
Reference Citation
The crystal structure and related material properties of Ca3Ga3Ir2 were obtained from the Materials Project database (MP-ID: mp-31481, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ca3Ga3Ir2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.81735217
_cell_length_b 8.10066583
_cell_length_c 14.78175002
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Ga3Ir2
_chemical_formula_sum 'Ca12 Ga12 Ir8'
_cell_volume 696.58148415
_cell_formula_units_Z 4
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 0.88714812 0.45270346 0.10771338 1.0
Ca Ca1 1 0.38714812 0.04729654 0.89228662 1.0
Ca Ca2 1 0.61285188 0.95270346 0.39228662 1.0
Ca Ca3 1 0.11285188 0.54729654 0.60771338 1.0
Ca Ca4 1 0.11285188 0.54729654 0.89228662 1.0
Ca Ca5 1 0.61285188 0.95270346 0.10771338 1.0
Ca Ca6 1 0.38714812 0.04729654 0.60771338 1.0
Ca Ca7 1 0.88714812 0.45270346 0.39228662 1.0
Ca Ca8 1 0.38045270 0.30130006 0.25000000 1.0
Ca Ca9 1 0.88045270 0.19869994 0.75000000 1.0
Ca Ca10 1 0.11954730 0.80130006 0.25000000 1.0
Ca Ca11 1 0.61954730 0.69869994 0.75000000 1.0
Ga Ga12 1 0.92718952 0.14399786 0.25000000 1.0
Ga Ga13 1 0.42718952 0.35600214 0.75000000 1.0
Ga Ga14 1 0.57281048 0.64399786 0.25000000 1.0
Ga Ga15 1 0.07281048 0.85600214 0.75000000 1.0
Ga Ga16 1 0.37177609 0.32241654 0.03993845 1.0
Ga Ga17 1 0.87177609 0.17758346 0.96006155 1.0
Ga Ga18 1 0.12822391 0.82241654 0.46006155 1.0
Ga Ga19 1 0.62822391 0.67758346 0.53993845 1.0
Ga Ga20 1 0.62822391 0.67758346 0.96006155 1.0
Ga Ga21 1 0.12822391 0.82241654 0.03993845 1.0
Ga Ga22 1 0.87177609 0.17758346 0.53993845 1.0
Ga Ga23 1 0.37177609 0.32241654 0.46006155 1.0
Ir Ir24 1 0.10524534 0.10958298 0.09777203 1.0
Ir Ir25 1 0.60524534 0.39041702 0.90222797 1.0
Ir Ir26 1 0.39475466 0.60958298 0.40222797 1.0
Ir Ir27 1 0.89475466 0.89041702 0.59777203 1.0
Ir Ir28 1 0.89475466 0.89041702 0.90222797 1.0
Ir Ir29 1 0.39475466 0.60958298 0.09777203 1.0
Ir Ir30 1 0.60524534 0.39041702 0.59777203 1.0
Ir Ir31 1 0.10524534 0.10958298 0.40222797 1.0
