YMg2
Traditional Materials TRAMP-ID: mp-1094406 · Space group: P6_3/mmc (#194)
Basic Information
Formula
YMg2
MP-ID
mp-1094406
Elements
2
Sites
6
Density
2.8424
g/cm³
Volume
160.67
ų
Cell a
3.3322
Å
Cell b
3.3322
Å
Cell c
16.7092
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 |
|---|---|---|---|
| 10.59 | 8.3546 | 100.0 | (0,0,0,2) |
| 21.27 | 4.1773 | 26.9 | (0,0,0,4) |
| 30.99 | 2.8858 | 10.6 | (1,-1,0,0) |
| 30.99 | 2.8858 | 21.3 | (1,0,-1,0) |
| 31.46 | 2.8437 | 39.6 | (1,0,-1,1) |
| 32.14 | 2.7849 | 38.2 | (0,0,0,6) |
| 32.83 | 2.7276 | 3.5 | (1,-1,0,2) |
| 32.83 | 2.7276 | 7.0 | (1,0,-1,2) |
| 35.02 | 2.5623 | 45.5 | (1,-1,0,3) |
| 35.02 | 2.5623 | 91.0 | (1,0,-1,3) |
| 37.89 | 2.3743 | 8.8 | (1,0,-1,4) |
| 41.34 | 2.1841 | 14.6 | (1,0,-1,5) |
| 43.32 | 2.0886 | 2.5 | (0,0,0,8) |
| 45.25 | 2.0039 | 7.2 | (1,-1,0,6) |
| 45.25 | 2.0039 | 14.3 | (1,0,-1,6) |
| 49.56 | 1.8393 | 13.5 | (1,0,-1,7) |
| 54.21 | 1.6920 | 1.9 | (1,0,-1,8) |
| 54.95 | 1.6709 | 2.4 | (0,0,0,10) |
| 55.12 | 1.6661 | 15.8 | (2,-1,-1,0) |
| 55.12 | 1.6661 | 7.9 | (1,1,-2,0) |
| 56.31 | 1.6339 | 5.8 | (2,-1,-1,2) |
| 56.31 | 1.6339 | 2.9 | (1,1,-2,2) |
| 59.17 | 1.5614 | 27.8 | (1,0,-1,9) |
| 59.76 | 1.5476 | 6.0 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
0.07274
eV/atom
Energy/atom
-3.18394
eV/atom
Energy above Hull
0.1359
eV/atom
Uncorrected Energy
-3.1839
eV/atom
Volume/atom
26.78
ų
c/a Ratio
5.0145
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
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 · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.822
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-1094406
Reference Citation
The crystal structure and related material properties of YMg2 were obtained from the Materials Project database (MP-ID: mp-1094406, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_YMg2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.33219070
_cell_length_b 3.33219070
_cell_length_c 16.70915700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001392
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg2
_chemical_formula_sum 'Y2 Mg4'
_cell_volume 160.67370442
_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 0.75000000 1.0
Y Y1 1 0.33333300 0.66666700 0.25000000 1.0
Mg Mg2 1 0.33333300 0.66666700 0.92109100 1.0
Mg Mg3 1 0.33333300 0.66666700 0.57890900 1.0
Mg Mg4 1 0.66666700 0.33333300 0.42109100 1.0
Mg Mg5 1 0.66666700 0.33333300 0.07890900 1.0
