Y2Mg
传统材料 TRAMP-ID: mp-1094423 · Space group: P-6m2 (#187)
Basic Information
Formula
Y2Mg
MP-ID
mp-1094423
Elements
2
Sites
6
Density
3.6792
g/cm³
Volume
182.44
ų
Cell a
3.5505
Å
Cell b
3.5505
Å
Cell c
16.7118
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 |
|---|---|---|---|
| 5.29 | 16.7118 | 27.8 | (0,0,0,1) |
| 10.59 | 8.3559 | 6.2 | (0,0,0,2) |
| 15.91 | 5.5706 | 13.0 | (0,0,0,3) |
| 21.27 | 4.1779 | 2.6 | (0,0,0,4) |
| 26.67 | 3.3424 | 1.8 | (0,0,0,5) |
| 29.04 | 3.0748 | 30.3 | (1,0,-1,0) |
| 29.54 | 3.0241 | 4.6 | (1,0,-1,1) |
| 30.99 | 2.8857 | 4.6 | (1,0,-1,2) |
| 32.14 | 2.7853 | 23.5 | (0,0,0,6) |
| 33.28 | 2.6920 | 100.0 | (1,0,-1,3) |
| 36.28 | 2.4764 | 1.9 | (1,0,-1,4) |
| 39.84 | 2.2629 | 1.6 | (1,0,-1,5) |
| 43.86 | 2.0643 | 18.7 | (1,0,-1,6) |
| 48.26 | 1.8857 | 1.7 | (1,0,-1,7) |
| 51.48 | 1.7753 | 18.2 | (2,-1,-1,0) |
| 52.99 | 1.7279 | 1.6 | (1,0,-1,8) |
| 54.23 | 1.6914 | 3.0 | (2,-1,-1,3) |
| 56.31 | 1.6339 | 1.1 | (2,-1,-1,4) |
| 58.03 | 1.5895 | 18.8 | (1,0,-1,9) |
| 58.91 | 1.5678 | 1.1 | (2,-1,-1,5) |
| 60.19 | 1.5374 | 3.6 | (2,0,-2,0) |
| 61.99 | 1.4970 | 20.1 | (2,-1,-1,6) |
| 62.69 | 1.4820 | 15.2 | (2,0,-2,3) |
| 67.22 | 1.3927 | 2.5 | (0,0,0,12) |
Energy Properties
Formation Energy/atom
0.09779
eV/atom
Energy/atom
-4.78509
eV/atom
Energy above Hull
0.1474
eV/atom
Uncorrected Energy
-4.7851
eV/atom
Volume/atom
30.41
ų
c/a Ratio
4.7069
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.9477
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.005190
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
0.604
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-1094423
Reference Citation
The crystal structure and related material properties of Y2Mg were obtained from the Materials Project database (MP-ID: mp-1094423, 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_Y2Mg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.55049983
_cell_length_b 3.55049983
_cell_length_c 16.71175900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999683
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y2Mg
_chemical_formula_sum 'Y4 Mg2'
_cell_volume 182.44493120
_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 0.00000000 0.00000000 0.50000000 1.0
Y Y1 1 0.66666700 0.33333300 0.32889300 1.0
Y Y2 1 0.66666700 0.33333300 0.00000000 1.0
Y Y3 1 0.66666700 0.33333300 0.67110700 1.0
Mg Mg4 1 0.00000000 0.00000000 0.16472300 1.0
Mg Mg5 1 0.00000000 0.00000000 0.83527700 1.0
