YMg2
传统材料 TRAMP-ID: mp-1094441 · Space group: P-6m2 (#187)
Basic Information
Formula
YMg2
MP-ID
mp-1094441
Elements
2
Sites
6
Density
2.8637
g/cm³
Volume
159.48
ų
Cell a
3.3217
Å
Cell b
3.3217
Å
Cell c
16.6894
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 |
|---|---|---|---|
| 5.30 | 16.6894 | 100.0 | (0,0,0,1) |
| 10.60 | 8.3447 | 28.4 | (0,0,0,2) |
| 15.93 | 5.5631 | 46.8 | (0,0,0,3) |
| 21.30 | 4.1724 | 5.6 | (0,0,0,4) |
| 26.71 | 3.3379 | 6.2 | (0,0,0,5) |
| 31.09 | 2.8767 | 35.4 | (1,0,-1,0) |
| 31.09 | 2.8767 | 17.7 | (1,-1,0,0) |
| 31.56 | 2.8349 | 12.5 | (1,0,-1,1) |
| 32.18 | 2.7816 | 39.0 | (0,0,0,6) |
| 32.93 | 2.7196 | 14.3 | (1,0,-1,2) |
| 35.12 | 2.5553 | 99.7 | (1,0,-1,3) |
| 35.12 | 2.5553 | 49.8 | (1,-1,0,3) |
| 37.99 | 2.3684 | 4.9 | (1,0,-1,4) |
| 41.44 | 2.1791 | 5.0 | (1,0,-1,5) |
| 41.44 | 2.1791 | 2.5 | (1,-1,0,5) |
| 45.35 | 1.9997 | 36.1 | (1,0,-1,6) |
| 49.13 | 1.8544 | 2.5 | (0,0,0,9) |
| 49.66 | 1.8357 | 2.5 | (1,0,-1,7) |
| 54.32 | 1.6888 | 3.8 | (1,0,-1,8) |
| 54.32 | 1.6888 | 1.9 | (1,-1,0,8) |
| 55.31 | 1.6609 | 24.3 | (2,-1,-1,0) |
| 55.61 | 1.6527 | 1.5 | (2,-1,-1,1) |
| 56.49 | 1.6289 | 2.4 | (2,-1,-1,2) |
| 57.95 | 1.5915 | 3.0 | (1,1,-2,3) |
Energy Properties
Formation Energy/atom
0.07973
eV/atom
Energy/atom
-3.17695
eV/atom
Energy above Hull
0.1429
eV/atom
Uncorrected Energy
-3.1769
eV/atom
Volume/atom
26.58
ų
c/a Ratio
5.0243
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0027
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.817
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094441
Reference Citation
The crystal structure and related material properties of YMg2 were obtained from the Materials Project database (MP-ID: mp-1094441, 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_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32173981
_cell_length_b 3.32173981
_cell_length_c 16.68940100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999612
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg2
_chemical_formula_sum 'Y2 Mg4'
_cell_volume 159.47867544
_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 0.66666700 0.33333300 0.16914700 1.0
Y Y1 1 0.66666700 0.33333300 0.83085300 1.0
Mg Mg2 1 0.66666700 0.33333300 0.50000000 1.0
Mg Mg3 1 0.00000000 0.00000000 0.34060400 1.0
Mg Mg4 1 0.00000000 0.00000000 0.00000000 1.0
Mg Mg5 1 0.00000000 0.00000000 0.65939600 1.0
