Y2Mg
传统材料 TRAMP-ID: mp-1094393 · Space group: P-62m (#189)
Basic Information
Formula
Y2Mg
MP-ID
mp-1094393
Elements
2
Sites
6
Density
3.7649
g/cm³
Volume
178.29
ų
Cell a
6.0435
Å
Cell b
6.0435
Å
Cell c
5.6367
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 |
|---|---|---|---|
| 15.72 | 5.6367 | 14.0 | (0,0,0,1) |
| 16.94 | 5.2338 | 6.3 | (1,0,-1,0) |
| 23.19 | 3.8354 | 11.3 | (1,0,-1,1) |
| 29.56 | 3.0217 | 29.6 | (2,-1,-1,0) |
| 31.75 | 2.8183 | 25.4 | (0,0,0,2) |
| 33.65 | 2.6632 | 100.0 | (2,-1,-1,1) |
| 34.27 | 2.6169 | 1.8 | (2,0,-2,0) |
| 36.20 | 2.4814 | 1.8 | (1,0,-1,2) |
| 37.91 | 2.3736 | 1.0 | (2,0,-2,1) |
| 43.93 | 2.0610 | 19.4 | (2,-1,-1,2) |
| 45.87 | 1.9782 | 1.1 | (3,-1,-2,0) |
| 47.41 | 1.9177 | 2.1 | (2,0,-2,2) |
| 48.79 | 1.8666 | 2.3 | (3,-1,-2,1) |
| 51.69 | 1.7684 | 1.2 | (1,0,-1,3) |
| 52.45 | 1.7446 | 5.8 | (3,-3,0,0) |
| 52.45 | 1.7446 | 11.6 | (3,0,-3,0) |
| 55.11 | 1.6666 | 1.9 | (3,0,-3,1) |
| 56.87 | 1.6192 | 1.8 | (3,-1,-2,2) |
| 57.78 | 1.5956 | 20.2 | (2,-1,-1,3) |
| 61.36 | 1.5109 | 2.3 | (4,-2,-2,0) |
| 61.36 | 1.5109 | 1.1 | (2,2,-4,0) |
| 62.62 | 1.4834 | 6.7 | (3,-3,0,2) |
| 62.62 | 1.4834 | 13.4 | (3,0,-3,2) |
| 63.78 | 1.4594 | 14.5 | (4,-2,-2,1) |
Energy Properties
Formation Energy/atom
0.09586
eV/atom
Energy/atom
-4.78703
eV/atom
Energy above Hull
0.1454
eV/atom
Uncorrected Energy
-4.7870
eV/atom
Volume/atom
29.72
ų
c/a Ratio
0.9327
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0355
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.606
Family
Binary Alloy
Matrix Element
Y · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094393
Reference Citation
The crystal structure and related material properties of Y2Mg were obtained from the Materials Project database (MP-ID: mp-1094393, 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_Y2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.04348428
_cell_length_b 6.04348428
_cell_length_c 5.63668300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000312
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Mg
_chemical_formula_sum 'Y4 Mg2'
_cell_volume 178.29083692
_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
Y Y0 1 0.65618100 0.00000000 0.00000000 1.0
Y Y1 1 0.34381900 0.34381900 0.00000000 1.0
Y Y2 1 0.00000000 0.65618100 0.00000000 1.0
Y Y3 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg4 1 0.66666700 0.33333300 0.50000000 1.0
Mg Mg5 1 0.33333300 0.66666700 0.50000000 1.0
