Basic Information
Formula
YMg2
MP-ID
mp-11499
Elements
2
Sites
12
Density
2.9275
g/cm³
Volume
312.01
ų
Cell a
6.0480
Å
Cell b
6.0480
Å
Cell c
9.8495
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 |
|---|---|---|---|
| 16.93 | 5.2377 | 24.5 | (1,0,-1,0) |
| 16.93 | 5.2377 | 12.2 | (0,1,-1,0) |
| 18.01 | 4.9248 | 19.6 | (0,0,0,2) |
| 19.19 | 4.6245 | 18.2 | (1,0,-1,1) |
| 19.19 | 4.6245 | 9.1 | (0,1,-1,1) |
| 24.82 | 3.5879 | 15.3 | (1,0,-1,2) |
| 24.82 | 3.5879 | 7.6 | (0,1,-1,2) |
| 29.54 | 3.0240 | 35.6 | (2,-1,-1,0) |
| 29.54 | 3.0240 | 71.2 | (1,1,-2,0) |
| 32.18 | 2.7818 | 100.0 | (1,0,-1,3) |
| 32.18 | 2.7818 | 50.0 | (0,1,-1,3) |
| 34.24 | 2.6189 | 15.5 | (2,0,-2,0) |
| 34.24 | 2.6189 | 7.7 | (0,2,-2,0) |
| 34.81 | 2.5770 | 43.1 | (2,-1,-1,2) |
| 34.81 | 2.5770 | 86.2 | (1,1,-2,2) |
| 35.47 | 2.5309 | 43.4 | (2,0,-2,1) |
| 35.47 | 2.5309 | 21.7 | (0,2,-2,1) |
| 36.49 | 2.4624 | 5.5 | (0,0,0,4) |
| 40.48 | 2.2284 | 4.4 | (1,0,-1,4) |
| 44.24 | 2.0473 | 8.9 | (2,0,-2,3) |
| 44.24 | 2.0473 | 4.5 | (0,2,-2,3) |
| 45.84 | 1.9797 | 1.4 | (3,-1,-2,0) |
| 45.84 | 1.9797 | 1.4 | (2,1,-3,0) |
| 45.84 | 1.9797 | 1.4 | (1,2,-3,0) |
Energy Properties
Formation Energy/atom
-0.05170
eV/atom
Energy/atom
-3.30837
eV/atom
Energy above Hull
0.0114
eV/atom
Uncorrected Energy
-9.6490
eV/atom
Volume/atom
26.00
ų
c/a Ratio
1.6286
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0005
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
42.792
GPa
GVRH
22.125
GPa
Young's Modulus E
56.617
GPa
Poisson Ratio ν
0.279
Pugh Ratio K/G
1.934
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.153
Lame λ
28.042
GPa
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
0.905
Family
Mg-based Alloy
Matrix Element
Mg · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11499
Reference Citation
The crystal structure and related material properties of YMg2 were obtained from the Materials Project database (MP-ID: mp-11499, 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 6.04798183
_cell_length_b 6.04797771
_cell_length_c 9.84954361
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002257
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg2
_chemical_formula_sum 'Y4 Mg8'
_cell_volume 312.00912835
_cell_formula_units_Z 4
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 0.06432004 1.0
Y Y1 1 0.66666700 0.33333300 0.56432004 1.0
Y Y2 1 0.66666700 0.33333300 0.93567996 1.0
Y Y3 1 0.33333300 0.66666700 0.43567996 1.0
Mg Mg4 1 -0.00000000 -0.00000000 -0.00000000 1.0
Mg Mg5 1 -0.00000000 -0.00000000 0.50000000 1.0
Mg Mg6 1 0.82924384 0.65848868 0.25000000 1.0
Mg Mg7 1 0.17075616 0.82924384 0.75000000 1.0
Mg Mg8 1 0.65848868 0.82924384 0.75000000 1.0
Mg Mg9 1 0.34151132 0.17075616 0.25000000 1.0
Mg Mg10 1 0.82924384 0.17075616 0.25000000 1.0
Mg Mg11 1 0.17075616 0.34151132 0.75000000 1.0
