YMg
传统材料 TRAMP-ID: mp-1094902 · Space group: P6_3mc (#186)
Basic Information
Formula
YMg
MP-ID
mp-1094902
Elements
2
Sites
4
Density
2.1801
g/cm³
Volume
172.46
ų
Cell a
4.9656
Å
Cell b
4.9656
Å
Cell c
8.0765
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 20.65 | 4.3004 | 55.9 | (1,0,-1,0) |
| 20.65 | 4.3004 | 28.0 | (1,-1,0,0) |
| 22.01 | 4.0383 | 62.6 | (0,0,0,2) |
| 23.44 | 3.7958 | 100.0 | (1,0,-1,1) |
| 23.44 | 3.7958 | 50.0 | (1,-1,0,1) |
| 30.36 | 2.9438 | 27.3 | (1,0,-1,2) |
| 30.36 | 2.9438 | 13.6 | (1,-1,0,2) |
| 36.18 | 2.4828 | 25.6 | (1,1,-2,0) |
| 36.18 | 2.4828 | 51.3 | (2,-1,-1,0) |
| 39.49 | 2.2819 | 80.6 | (1,0,-1,3) |
| 42.02 | 2.1502 | 8.3 | (2,0,-2,0) |
| 42.02 | 2.1502 | 4.2 | (2,-2,0,0) |
| 42.75 | 2.1150 | 20.8 | (1,1,-2,2) |
| 42.75 | 2.1150 | 41.7 | (2,-1,-1,2) |
| 43.56 | 2.0778 | 18.5 | (2,0,-2,1) |
| 43.56 | 2.0778 | 9.2 | (2,-2,0,1) |
| 44.89 | 2.0191 | 4.3 | (0,0,0,4) |
| 47.93 | 1.8979 | 7.4 | (2,0,-2,2) |
| 47.93 | 1.8979 | 3.7 | (2,-2,0,2) |
| 49.90 | 1.8277 | 4.7 | (1,0,-1,4) |
| 54.63 | 1.6801 | 30.4 | (2,0,-2,3) |
| 56.63 | 1.6254 | 3.4 | (2,1,-3,0) |
| 56.63 | 1.6254 | 3.4 | (3,-1,-2,0) |
| 56.63 | 1.6254 | 3.4 | (3,-2,-1,0) |
Energy Properties
Formation Energy/atom
1.25597
eV/atom
Energy/atom
-2.81381
eV/atom
Energy above Hull
1.3303
eV/atom
Uncorrected Energy
-2.8138
eV/atom
Volume/atom
43.12
ų
c/a Ratio
1.6265
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1472
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000850
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Y · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1094902
Reference Citation
The crystal structure and related material properties of YMg were obtained from the Materials Project database (MP-ID: mp-1094902, 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_YMg
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.96561102
_cell_length_b 4.96561102
_cell_length_c 8.07652000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998688
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg
_chemical_formula_sum 'Y2 Mg2'
_cell_volume 172.46475409
_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 0.33333300 0.66666700 0.37522100 1.0
Y Y1 1 0.66666700 0.33333300 0.87522000 1.0
Mg Mg2 1 0.33333300 0.66666700 0.99978000 1.0
Mg Mg3 1 0.66666700 0.33333300 0.49978000 1.0
