YMg3
Traditional Materials TRAMP-ID: mp-971794 · Space group: P6_3/mmc (#194)
Basic Information
Formula
YMg3
MP-ID
mp-971794
Elements
2
Sites
8
Density
2.6875
g/cm³
Volume
199.97
ų
Cell a
6.6849
Å
Cell b
6.6849
Å
Cell c
5.1670
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 15.30 | 5.7893 | 17.3 | (1,0,-1,0) |
| 23.07 | 3.8550 | 48.8 | (1,0,-1,1) |
| 26.67 | 3.3425 | 21.7 | (2,-1,-1,0) |
| 30.89 | 2.8947 | 24.6 | (2,0,-2,0) |
| 34.72 | 2.5835 | 23.8 | (0,0,0,2) |
| 35.55 | 2.5254 | 100.0 | (2,0,-2,1) |
| 38.14 | 2.3593 | 3.5 | (1,0,-1,2) |
| 41.26 | 2.1882 | 4.2 | (3,-1,-2,0) |
| 44.31 | 2.0441 | 10.6 | (2,-1,-1,2) |
| 44.99 | 2.0149 | 4.6 | (2,-3,1,1) |
| 44.99 | 2.0149 | 9.2 | (3,-1,-2,1) |
| 47.09 | 1.9298 | 4.4 | (3,0,-3,0) |
| 47.15 | 1.9275 | 14.6 | (2,0,-2,2) |
| 54.94 | 1.6712 | 12.1 | (4,-2,-2,0) |
| 54.94 | 1.6712 | 6.1 | (2,2,-4,0) |
| 54.99 | 1.6697 | 3.6 | (3,-1,-2,2) |
| 55.68 | 1.6508 | 4.2 | (1,0,-1,3) |
| 59.82 | 1.5461 | 4.2 | (3,0,-3,2) |
| 60.37 | 1.5333 | 3.3 | (4,-3,-1,1) |
| 60.37 | 1.5333 | 3.3 | (4,-1,-3,1) |
| 62.78 | 1.4802 | 18.0 | (2,0,-2,3) |
| 64.37 | 1.4473 | 2.7 | (4,0,-4,0) |
| 66.65 | 1.4032 | 19.7 | (4,-2,-2,2) |
| 67.17 | 1.3937 | 9.6 | (4,-4,0,1) |
Energy Properties
Formation Energy/atom
-0.04887
eV/atom
Energy/atom
-2.89900
eV/atom
Energy above Hull
0.0086
eV/atom
Uncorrected Energy
-8.2833
eV/atom
Volume/atom
25.00
ų
c/a Ratio
0.7729
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.926
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-971794
Reference Citation
The crystal structure and related material properties of YMg3 were obtained from the Materials Project database (MP-ID: mp-971794, 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_YMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.68493068
_cell_length_b 6.68493109
_cell_length_c 5.16703123
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000311
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg3
_chemical_formula_sum 'Y2 Mg6'
_cell_volume 199.97032273
_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 0.66666800 0.33333400 0.25000000 1.0
Y Y1 1 0.33333400 0.66666700 0.75000000 1.0
Mg Mg2 1 0.16261052 0.32522204 0.25000000 1.0
Mg Mg3 1 0.16261052 0.83738948 0.25000000 1.0
Mg Mg4 1 0.67477696 0.83738948 0.25000000 1.0
Mg Mg5 1 0.32522204 0.16261152 0.75000000 1.0
Mg Mg6 1 0.83739048 0.16261152 0.75000000 1.0
Mg Mg7 1 0.83738948 0.67477896 0.75000000 1.0
