YMg
传统材料 TRAMP-ID: mp-1094487 · Space group: P-6m2 (#187)
Basic Information
Formula
YMg
MP-ID
mp-1094487
Elements
2
Sites
6
Density
3.2859
g/cm³
Volume
171.64
ų
Cell a
3.4501
Å
Cell b
3.4501
Å
Cell c
16.6500
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 |
|---|---|---|---|
| 5.31 | 16.6500 | 100.0 | (0,0,0,1) |
| 15.97 | 5.5500 | 2.9 | (0,0,0,3) |
| 26.77 | 3.3300 | 9.1 | (0,0,0,5) |
| 29.90 | 2.9879 | 5.7 | (1,-1,0,0) |
| 29.90 | 2.9879 | 11.4 | (1,0,-1,0) |
| 30.39 | 2.9409 | 1.1 | (1,-1,0,1) |
| 30.39 | 2.9409 | 2.1 | (1,0,-1,1) |
| 31.82 | 2.8122 | 16.5 | (1,0,-1,2) |
| 32.26 | 2.7750 | 14.6 | (0,0,0,6) |
| 34.08 | 2.6309 | 21.2 | (1,-1,0,3) |
| 34.08 | 2.6309 | 42.3 | (1,0,-1,3) |
| 37.04 | 2.4273 | 2.0 | (1,0,-1,4) |
| 40.57 | 2.2239 | 4.7 | (1,0,-1,5) |
| 44.56 | 2.0333 | 9.3 | (1,0,-1,6) |
| 48.95 | 1.8609 | 1.0 | (1,0,-1,7) |
| 53.09 | 1.7251 | 7.9 | (2,-1,-1,0) |
| 53.09 | 1.7251 | 3.9 | (1,1,-2,0) |
| 53.40 | 1.7159 | 2.5 | (2,-1,-1,1) |
| 53.67 | 1.7078 | 7.8 | (1,0,-1,8) |
| 58.70 | 1.5729 | 9.3 | (1,0,-1,9) |
| 60.44 | 1.5317 | 5.2 | (2,-1,-1,5) |
| 61.24 | 1.5136 | 1.4 | (0,0,0,11) |
| 62.13 | 1.4939 | 1.3 | (2,0,-2,0) |
| 63.24 | 1.4704 | 1.5 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
0.06570
eV/atom
Energy/atom
-4.00408
eV/atom
Energy above Hull
0.1401
eV/atom
Uncorrected Energy
-4.0041
eV/atom
Volume/atom
28.61
ų
c/a Ratio
4.8260
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0041
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
Y · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.531
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-1094487
Reference Citation
The crystal structure and related material properties of YMg were obtained from the Materials Project database (MP-ID: mp-1094487, 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 3.45009036
_cell_length_b 3.45009036
_cell_length_c 16.65002300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000689
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg
_chemical_formula_sum 'Y3 Mg3'
_cell_volume 171.63520712
_cell_formula_units_Z 3
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 0.00000000 1.0
Y Y1 1 0.00000000 0.00000000 0.82110800 1.0
Y Y2 1 0.00000000 0.00000000 0.17889200 1.0
Mg Mg3 1 0.66666700 0.33333300 0.65428900 1.0
Mg Mg4 1 0.00000000 0.00000000 0.50000000 1.0
Mg Mg5 1 0.66666700 0.33333300 0.34571100 1.0
