PmY
Traditional Materials TRAMP-ID: mp-984695 · Space group: P-6m2 (#187)
Basic Information
Formula
PmY
MP-ID
mp-984695
Elements
2
Sites
2
Density
5.5612
g/cm³
Volume
69.84
ų
Cell a
3.6875
Å
Cell b
3.6873
Å
Cell c
5.9313
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 |
|---|---|---|---|
| 14.94 | 5.9313 | 27.4 | (0,0,0,1) |
| 27.94 | 3.1934 | 35.4 | (1,0,-1,0) |
| 27.94 | 3.1934 | 35.4 | (1,-1,0,0) |
| 27.94 | 3.1933 | 35.4 | (0,1,-1,0) |
| 30.13 | 2.9657 | 100.0 | (0,0,0,2) |
| 31.83 | 2.8118 | 66.1 | (1,0,-1,1) |
| 31.83 | 2.8118 | 66.1 | (1,-1,0,-1) |
| 31.83 | 2.8118 | 66.1 | (1,-1,0,1) |
| 31.83 | 2.8118 | 66.0 | (1,0,-1,-1) |
| 31.83 | 2.8117 | 66.0 | (0,1,-1,1) |
| 31.83 | 2.8117 | 66.1 | (0,1,-1,-1) |
| 41.56 | 2.1731 | 12.1 | (1,0,-1,2) |
| 41.56 | 2.1731 | 12.1 | (1,-1,0,-2) |
| 41.56 | 2.1731 | 12.1 | (1,-1,0,2) |
| 41.56 | 2.1731 | 12.2 | (0,1,-1,2) |
| 41.56 | 2.1731 | 12.2 | (1,0,-1,-2) |
| 41.56 | 2.1730 | 12.1 | (0,1,-1,-2) |
| 45.90 | 1.9771 | 1.8 | (0,0,0,3) |
| 49.43 | 1.8438 | 24.9 | (2,-1,-1,0) |
| 49.43 | 1.8437 | 24.9 | (1,1,-2,0) |
| 49.44 | 1.8437 | 24.9 | (1,-2,1,0) |
| 51.93 | 1.7607 | 1.3 | (2,-1,-1,1) |
| 51.94 | 1.7606 | 1.3 | (2,-1,-1,-1) |
| 51.94 | 1.7606 | 1.3 | (1,1,-2,1) |
Energy Properties
Formation Energy/atom
0.02243
eV/atom
Energy/atom
-24.90468
eV/atom
Energy above Hull
0.0224
eV/atom
Uncorrected Energy
-24.9047
eV/atom
Volume/atom
34.92
ų
c/a Ratio
1.6085
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1970
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.017140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pm · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.609
Family
Binary Alloy
Matrix Element
Pm · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-984695
Reference Citation
The crystal structure and related material properties of PmY were obtained from the Materials Project database (MP-ID: mp-984695, 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_PmY
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68750560
_cell_length_b 3.68733109
_cell_length_c 5.93133952
_cell_angle_alpha 89.99885595
_cell_angle_beta 89.99908941
_cell_angle_gamma 120.00105610
_symmetry_Int_Tables_number 1
_chemical_formula_structural PmY
_chemical_formula_sum 'Pm1 Y1'
_cell_volume 69.84311784
_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
Pm Pm0 1 0.66670024 0.33337602 0.75005154 1.0
Y Y1 1 0.33330076 0.66662398 0.24994946 1.0
