Pm3Sc
Traditional Materials TRAMP-ID: mp-976797 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Pm3Sc
MP-ID
mp-976797
Elements
2
Sites
8
Density
6.1180
g/cm³
Volume
260.54
ų
Cell a
7.3033
Å
Cell b
7.3033
Å
Cell c
5.6404
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.00 | 6.3248 | 2.6 | (1,0,-1,0) |
| 14.00 | 6.3248 | 2.6 | (1,-1,0,0) |
| 14.00 | 6.3248 | 2.6 | (0,1,-1,0) |
| 21.10 | 4.2096 | 15.2 | (1,0,-1,1) |
| 21.10 | 4.2096 | 15.2 | (1,-1,0,1) |
| 21.10 | 4.2096 | 15.2 | (0,1,-1,1) |
| 24.38 | 3.6516 | 5.9 | (2,-1,-1,0) |
| 24.38 | 3.6516 | 5.9 | (1,1,-2,0) |
| 24.38 | 3.6516 | 5.9 | (1,-2,1,0) |
| 28.22 | 3.1624 | 24.1 | (2,0,-2,0) |
| 28.22 | 3.1624 | 24.1 | (2,-2,0,0) |
| 28.22 | 3.1624 | 24.1 | (0,2,-2,0) |
| 31.73 | 2.8202 | 71.2 | (0,0,0,2) |
| 32.46 | 2.7584 | 100.0 | (2,0,-2,1) |
| 32.46 | 2.7584 | 100.0 | (2,-2,0,1) |
| 32.46 | 2.7584 | 100.0 | (0,2,-2,1) |
| 34.83 | 2.5757 | 1.3 | (1,0,-1,2) |
| 37.63 | 2.3906 | 1.2 | (3,-1,-2,0) |
| 37.63 | 2.3906 | 1.2 | (3,-2,-1,0) |
| 37.63 | 2.3906 | 1.2 | (2,1,-3,0) |
| 37.63 | 2.3906 | 2.4 | (2,-3,1,0) |
| 37.63 | 2.3906 | 1.2 | (1,-3,2,0) |
| 40.41 | 2.2320 | 3.2 | (2,-1,-1,2) |
| 40.41 | 2.2320 | 3.2 | (1,1,-2,2) |
Energy Properties
Formation Energy/atom
0.03968
eV/atom
Energy/atom
-24.96540
eV/atom
Energy above Hull
0.0397
eV/atom
Uncorrected Energy
-24.9654
eV/atom
Volume/atom
32.57
ų
c/a Ratio
0.7723
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3331
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.005120
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pm · 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
0.695
Family
Binary Alloy
Matrix Element
Pm · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-976797
Reference Citation
The crystal structure and related material properties of Pm3Sc were obtained from the Materials Project database (MP-ID: mp-976797, 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_Pm3Sc
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.30325699
_cell_length_b 7.30324681
_cell_length_c 5.64037893
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001410
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pm3Sc
_chemical_formula_sum 'Pm6 Sc2'
_cell_volume 260.53820240
_cell_formula_units_Z 2
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
Pm Pm0 1 0.17115166 0.34230133 0.24999900 1.0
Pm Pm1 1 0.82886147 0.17114153 0.74999900 1.0
Pm Pm2 1 0.34228106 0.17114153 0.74999900 1.0
Pm Pm3 1 0.65769867 0.82884934 0.24999900 1.0
Pm Pm4 1 0.17115066 0.82884934 0.24999900 1.0
Pm Pm5 1 0.82886047 0.65772094 0.74999900 1.0
Sc Sc6 1 0.66666700 0.33333300 0.24999900 1.0
Sc Sc7 1 0.33333400 0.66666800 0.74999900 1.0
