PrSm3
Traditional Materials TRAMP-ID: mp-975812 · Space group: I4/mmm (#139)
Basic Information
Formula
PrSm3
MP-ID
mp-975812
Elements
2
Sites
4
Density
7.1219
g/cm³
Volume
138.03
ų
Cell a
6.3067
Å
Cell b
6.3067
Å
Cell c
6.3067
Å
α Angle
131.44
°
β Angle
131.44
°
γ Angle
71.12
°
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 |
|---|---|---|---|
| 29.95 | 2.9837 | 100.0 | (1,1,0) |
| 34.59 | 2.5934 | 34.1 | (1,-1,1) |
| 34.98 | 2.5653 | 16.6 | (2,2,-2) |
| 49.72 | 1.8338 | 12.3 | (0,0,2) |
| 50.01 | 1.8238 | 24.1 | (3,1,-1) |
| 59.14 | 1.5623 | 29.1 | (2,0,1) |
| 59.65 | 1.5500 | 14.2 | (3,3,-2) |
| 62.23 | 1.4918 | 12.5 | (2,2,0) |
| 72.96 | 1.2967 | 3.9 | (2,-2,2) |
| 73.89 | 1.2827 | 1.9 | (4,4,-4) |
| 80.82 | 1.1892 | 5.9 | (1,1,2) |
| 81.27 | 1.1838 | 11.7 | (4,2,-1) |
| 83.32 | 1.1598 | 5.5 | (1,-1,3) |
| 83.54 | 1.1573 | 5.5 | (4,0,0) |
| 84.22 | 1.1497 | 5.4 | (5,3,-3) |
Energy Properties
Formation Energy/atom
0.02628
eV/atom
Energy/atom
-29.62440
eV/atom
Energy above Hull
0.0263
eV/atom
Uncorrected Energy
-29.6244
eV/atom
Volume/atom
34.51
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
Sm · 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
0.624
Family
Binary Alloy
Matrix Element
Sm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975812
Reference Citation
The crystal structure and related material properties of PrSm3 were obtained from the Materials Project database (MP-ID: mp-975812, 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_PrSm3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30672148
_cell_length_b 6.30672148
_cell_length_c 6.30672148
_cell_angle_alpha 131.43819623
_cell_angle_beta 131.43819623
_cell_angle_gamma 71.11779538
_symmetry_Int_Tables_number 1
_chemical_formula_structural PrSm3
_chemical_formula_sum 'Pr1 Sm3'
_cell_volume 138.02783443
_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
Sm Sm1 1 0.75000200 0.25000100 0.50000100 1.0
Sm Sm2 1 0.25000100 0.75000200 0.50000100 1.0
Sm Sm3 1 0.50000000 0.50000000 -0.00000000 1.0
