Pr3Cd
Traditional Materials TRAMP-ID: mp-975641 · Space group: I4/mmm (#139)
Basic Information
Formula
Pr3Cd
MP-ID
mp-975641
Elements
2
Sites
4
Density
7.1209
g/cm³
Volume
124.79
ų
Cell a
6.2016
Å
Cell b
6.2016
Å
Cell c
6.2016
Å
α Angle
133.13
°
β Angle
133.13
°
γ Angle
68.46
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.01 | 2.8842 | 100.0 | (2,0,-1) |
| 35.00 | 2.5637 | 18.1 | (2,2,-2) |
| 36.42 | 2.4666 | 32.4 | (1,-1,1) |
| 51.41 | 1.7775 | 24.0 | (3,1,-3) |
| 52.46 | 1.7442 | 11.3 | (2,-2,0) |
| 60.30 | 1.5348 | 14.7 | (3,3,-4) |
| 62.20 | 1.4925 | 26.8 | (3,-1,-2) |
| 64.63 | 1.4421 | 11.9 | (4,0,-2) |
| 73.94 | 1.2819 | 2.0 | (4,4,-4) |
| 77.38 | 1.2333 | 3.5 | (2,-2,2) |
| 83.99 | 1.1522 | 11.6 | (5,1,-4) |
| 85.34 | 1.1374 | 5.6 | (5,3,-5) |
| 85.66 | 1.1340 | 5.5 | (4,-2,-1) |
| 87.84 | 1.1114 | 5.3 | (4,0,-4) |
| 88.67 | 1.1031 | 5.2 | (3,-3,1) |
Energy Properties
Formation Energy/atom
-0.12583
eV/atom
Energy/atom
-27.20504
eV/atom
Energy above Hull
0.0550
eV/atom
Uncorrected Energy
-27.2050
eV/atom
Volume/atom
31.20
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.605
Family
Binary Alloy
Matrix Element
Pr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975641
Reference Citation
The crystal structure and related material properties of Pr3Cd were obtained from the Materials Project database (MP-ID: mp-975641, 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_Pr3Cd
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20156515
_cell_length_b 6.20156515
_cell_length_c 6.20156515
_cell_angle_alpha 133.12540277
_cell_angle_beta 133.12540277
_cell_angle_gamma 68.45727896
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr3Cd
_chemical_formula_sum 'Pr3 Cd1'
_cell_volume 124.78837745
_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 0.75000000 0.24999900 0.50000100 1.0
Pr Pr1 1 0.24999900 0.75000000 0.50000100 1.0
Pr Pr2 1 0.50000000 0.50000000 -0.00000000 1.0
Cd Cd3 1 -0.00000000 -0.00000000 -0.00000000 1.0
