DyMg3
Traditional Materials TRAMP-ID: mp-1183817 · Space group: P6_3/mmc (#194)
Basic Information
Formula
DyMg3
MP-ID
mp-1183817
Elements
2
Sites
8
Density
3.9420
g/cm³
Volume
198.34
ų
Cell a
6.6661
Å
Cell b
6.6661
Å
Cell c
5.1538
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 |
|---|---|---|---|
| 15.35 | 5.7730 | 38.7 | (1,0,-1,0) |
| 23.13 | 3.8446 | 100.0 | (1,0,-1,1) |
| 26.75 | 3.3330 | 45.9 | (2,-1,-1,0) |
| 30.98 | 2.8865 | 24.8 | (2,0,-2,0) |
| 34.81 | 2.5769 | 24.2 | (0,0,0,2) |
| 35.65 | 2.5184 | 68.1 | (2,0,-2,1) |
| 35.65 | 2.5184 | 34.0 | (0,2,-2,1) |
| 38.25 | 2.3531 | 8.4 | (1,0,-1,2) |
| 41.38 | 2.1820 | 4.1 | (3,-1,-2,0) |
| 41.38 | 2.1820 | 4.1 | (2,1,-3,0) |
| 44.44 | 2.0387 | 7.9 | (2,-1,-1,2) |
| 44.44 | 2.0387 | 15.9 | (1,1,-2,2) |
| 45.12 | 2.0093 | 16.4 | (3,-1,-2,1) |
| 45.12 | 2.0093 | 16.4 | (2,1,-3,1) |
| 47.23 | 1.9243 | 6.6 | (3,0,-3,0) |
| 47.23 | 1.9243 | 3.3 | (0,3,-3,0) |
| 47.29 | 1.9223 | 10.2 | (2,0,-2,2) |
| 47.29 | 1.9223 | 5.1 | (0,2,-2,2) |
| 55.11 | 1.6665 | 6.4 | (4,-2,-2,0) |
| 55.11 | 1.6665 | 6.4 | (2,-4,2,0) |
| 55.11 | 1.6665 | 6.4 | (2,2,-4,0) |
| 55.16 | 1.6652 | 3.6 | (3,-1,-2,2) |
| 55.16 | 1.6652 | 3.6 | (2,1,-3,2) |
| 55.83 | 1.6466 | 6.2 | (1,0,-1,3) |
Energy Properties
Formation Energy/atom
-0.03593
eV/atom
Energy/atom
-2.41337
eV/atom
Energy above Hull
0.0131
eV/atom
Uncorrected Energy
-11.1897
eV/atom
Volume/atom
24.79
ų
c/a Ratio
0.7731
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
0.798
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1183817
Reference Citation
The crystal structure and related material properties of DyMg3 were obtained from the Materials Project database (MP-ID: mp-1183817, 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_DyMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.66608374
_cell_length_b 6.66608232
_cell_length_c 5.15381423
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001122
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyMg3
_chemical_formula_sum 'Dy2 Mg6'
_cell_volume 198.33564847
_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
Dy Dy0 1 0.66666700 0.33333300 0.25000000 1.0
Dy Dy1 1 0.33333300 0.66666700 0.75000000 1.0
Mg Mg2 1 0.16278186 0.32556472 0.25000000 1.0
Mg Mg3 1 0.16278186 0.83721814 0.25000000 1.0
Mg Mg4 1 0.67443428 0.83721814 0.25000000 1.0
Mg Mg5 1 0.32556572 0.16278186 0.75000000 1.0
Mg Mg6 1 0.83721814 0.16278186 0.75000000 1.0
Mg Mg7 1 0.83721814 0.67443528 0.75000000 1.0
