Basic Information
Formula
Pr2CuIr
MP-ID
mp-861499
Elements
3
Sites
4
Density
9.6072
g/cm³
Volume
92.92
ų
Cell a
5.0840
Å
Cell b
5.0840
Å
Cell c
5.0840
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 10)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.41 | 4.1511 | 11.2 | (1,1,1) |
| 35.31 | 2.5420 | 100.0 | (2,1,1) |
| 41.66 | 2.1678 | 6.3 | (1,1,-1) |
| 50.79 | 1.7975 | 17.7 | (2,2,0) |
| 55.73 | 1.6495 | 2.8 | (3,2,2) |
| 63.38 | 1.4676 | 36.2 | (3,3,2) |
| 67.72 | 1.3837 | 2.2 | (3,3,3) |
| 74.68 | 1.2710 | 11.2 | (4,2,2) |
| 78.74 | 1.2153 | 2.2 | (4,3,2) |
| 85.40 | 1.1368 | 16.0 | (4,3,1) |
Energy Properties
Formation Energy/atom
-0.43411
eV/atom
Energy/atom
-30.93763
eV/atom
Energy above Hull
0.0620
eV/atom
Uncorrected Energy
-6.0091
eV/atom
Volume/atom
23.23
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
84.313
GPa
GVRH
24.217
GPa
Young's Modulus E
66.303
GPa
Poisson Ratio ν
0.369
Pugh Ratio K/G
3.482
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
0.121
Lame λ
68.168
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1210
Homogeneous Poisson ν
0.3690
Debye Temperature
239.1
K
Sound Velocity
1,789.6
m/s
Homogeneity
0.3690
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-861499
Reference Citation
The crystal structure and related material properties of Pr2CuIr were obtained from the Materials Project database (MP-ID: mp-861499, 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_Pr2CuIr
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08397896
_cell_length_b 5.08397896
_cell_length_c 5.08397896
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2CuIr
_chemical_formula_sum 'Pr2 Cu1 Ir1'
_cell_volume 92.91722619
_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
Pr Pr0 1 0.25000000 0.25000000 0.25000000 1.0
Pr Pr1 1 0.75000000 0.75000000 0.75000000 1.0
Cu Cu2 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir3 1 0.00000000 0.00000000 0.00000000 1.0
