Y5Mg
传统材料 TRAMP-ID: mp-1094392 · Space group: P-62m (#189)
Basic Information
Formula
Y5Mg
MP-ID
mp-1094392
Elements
2
Sites
6
Density
4.1694
g/cm³
Volume
186.72
ų
Cell a
6.2064
Å
Cell b
6.2064
Å
Cell c
5.5975
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
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 |
|---|---|---|---|
| 15.83 | 5.5975 | 2.5 | (0,0,0,1) |
| 16.49 | 5.3749 | 4.9 | (1,0,-1,0) |
| 22.94 | 3.8769 | 8.3 | (1,0,-1,1) |
| 28.77 | 3.1032 | 25.3 | (2,-1,-1,0) |
| 31.98 | 2.7987 | 24.2 | (0,0,0,2) |
| 33.00 | 2.7140 | 100.0 | (2,-1,-1,1) |
| 33.34 | 2.6874 | 1.3 | (2,0,-2,0) |
| 36.19 | 2.4824 | 1.4 | (1,0,-1,2) |
| 43.55 | 2.0783 | 5.3 | (1,1,-2,2) |
| 43.55 | 2.0783 | 10.6 | (2,-1,-1,2) |
| 46.87 | 1.9385 | 1.5 | (2,0,-2,2) |
| 47.62 | 1.9096 | 1.1 | (3,-1,-2,1) |
| 50.97 | 1.7916 | 18.6 | (3,0,-3,0) |
| 55.93 | 1.6441 | 1.4 | (3,-1,-2,2) |
| 57.65 | 1.5990 | 19.3 | (2,-1,-1,3) |
| 59.58 | 1.5516 | 2.0 | (4,-2,-2,0) |
| 61.45 | 1.5089 | 20.8 | (3,0,-3,2) |
| 62.07 | 1.4952 | 15.1 | (4,-2,-2,1) |
| 66.86 | 1.3994 | 2.7 | (0,0,0,4) |
| 69.24 | 1.3570 | 1.2 | (2,2,-4,2) |
| 69.24 | 1.3570 | 2.5 | (4,-2,-2,2) |
| 74.36 | 1.2757 | 3.1 | (2,-1,-1,4) |
| 80.51 | 1.1930 | 7.0 | (4,-2,-2,3) |
| 84.37 | 1.1480 | 8.2 | (5,-1,-4,1) |
Energy Properties
Formation Energy/atom
0.07537
eV/atom
Energy/atom
-5.62062
eV/atom
Energy above Hull
0.1002
eV/atom
Uncorrected Energy
-5.6206
eV/atom
Volume/atom
31.12
ų
c/a Ratio
0.9019
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.8018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.009650
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.833
Element Family
N/A
Solute Fraction
0.167
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.646
Family
Binary Alloy
Matrix Element
Y · 0.833
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094392
Reference Citation
The crystal structure and related material properties of Y5Mg were obtained from the Materials Project database (MP-ID: mp-1094392, 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_Y5Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.20635517
_cell_length_b 6.20635517
_cell_length_c 5.59748700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999113
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5Mg
_chemical_formula_sum 'Y5 Mg1'
_cell_volume 186.72265516
_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
Y Y0 1 0.67643600 0.00000000 0.50000000 1.0
Y Y1 1 0.32356400 0.32356400 0.50000000 1.0
Y Y2 1 0.00000000 0.67643600 0.50000000 1.0
Y Y3 1 0.66666700 0.33333300 0.00000000 1.0
Y Y4 1 0.33333300 0.66666700 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.00000000 1.0
