PrNd3
Traditional Materials TRAMP-ID: mp-975887 · Space group: I4/mmm (#139)
Basic Information
Formula
PrNd3
MP-ID
mp-975887
Elements
2
Sites
4
Density
6.6597
g/cm³
Volume
143.03
ų
Cell a
6.3924
Å
Cell b
6.3924
Å
Cell c
6.3924
Å
α Angle
131.61
°
β Angle
131.61
°
γ Angle
70.85
°
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 |
|---|---|---|---|
| 29.59 | 3.0193 | 100.0 | (2,0,-1) |
| 34.22 | 2.6201 | 34.0 | (1,-1,1) |
| 34.43 | 2.6045 | 16.7 | (2,2,-2) |
| 49.18 | 1.8527 | 12.2 | (2,-2,0) |
| 49.34 | 1.8471 | 24.2 | (3,1,-3) |
| 58.45 | 1.5791 | 29.2 | (3,-1,-2) |
| 58.72 | 1.5723 | 14.4 | (3,3,-4) |
| 61.41 | 1.5097 | 12.5 | (4,0,-2) |
| 72.10 | 1.3100 | 3.9 | (2,-2,2) |
| 72.60 | 1.3022 | 1.9 | (4,4,-4) |
| 79.80 | 1.2018 | 5.9 | (4,-2,-1) |
| 80.05 | 1.1988 | 11.7 | (5,1,-4) |
| 82.29 | 1.1717 | 5.5 | (3,-3,1) |
| 82.41 | 1.1703 | 5.5 | (4,0,-4) |
| 82.77 | 1.1661 | 5.4 | (5,3,-5) |
Energy Properties
Formation Energy/atom
0.02220
eV/atom
Energy/atom
-29.39230
eV/atom
Energy above Hull
0.0222
eV/atom
Uncorrected Energy
-29.3923
eV/atom
Volume/atom
35.76
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
Nd · 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
0.627
Family
Binary Alloy
Matrix Element
Nd · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975887
Reference Citation
The crystal structure and related material properties of PrNd3 were obtained from the Materials Project database (MP-ID: mp-975887, 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_PrNd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39236968
_cell_length_b 6.39236968
_cell_length_c 6.39236968
_cell_angle_alpha 131.60640054
_cell_angle_beta 131.60640054
_cell_angle_gamma 70.85138935
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrNd3
_chemical_formula_sum 'Pr1 Nd3'
_cell_volume 143.03079504
_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 0.00000000 -0.00000000 0.00000000 1.0
Nd Nd1 1 0.75000000 0.25000000 0.50000000 1.0
Nd Nd2 1 0.25000000 0.75000000 0.50000000 1.0
Nd Nd3 1 0.50000000 0.50000000 0.00000000 1.0
