LiDy3
Traditional Materials TRAMP-ID: mp-1185340 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiDy3
MP-ID
mp-1185340
Elements
2
Sites
8
Density
7.0153
g/cm³
Volume
234.07
ų
Cell a
7.0004
Å
Cell b
7.0004
Å
Cell c
5.5154
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 |
|---|---|---|---|
| 14.61 | 6.0625 | 10.2 | (1,0,-1,0) |
| 21.78 | 4.0797 | 32.8 | (1,0,-1,1) |
| 25.45 | 3.5002 | 9.3 | (2,-1,-1,0) |
| 25.45 | 3.5002 | 4.7 | (1,1,-2,0) |
| 29.47 | 3.0313 | 23.8 | (2,0,-2,0) |
| 32.47 | 2.7577 | 24.7 | (0,0,0,2) |
| 33.74 | 2.6565 | 100.0 | (2,0,-2,1) |
| 35.77 | 2.5102 | 2.3 | (1,0,-1,2) |
| 39.32 | 2.2914 | 1.1 | (3,-2,-1,0) |
| 39.32 | 2.2914 | 2.2 | (3,-1,-2,0) |
| 41.70 | 2.1662 | 7.6 | (2,-1,-1,2) |
| 42.73 | 2.1161 | 9.2 | (3,-1,-2,1) |
| 44.41 | 2.0399 | 15.6 | (2,0,-2,2) |
| 44.85 | 2.0208 | 3.1 | (3,0,-3,0) |
| 51.88 | 1.7624 | 2.0 | (3,-1,-2,2) |
| 51.98 | 1.7593 | 1.1 | (1,-1,0,3) |
| 51.98 | 1.7593 | 2.2 | (1,0,-1,3) |
| 52.27 | 1.7501 | 12.9 | (4,-2,-2,0) |
| 52.27 | 1.7501 | 6.4 | (2,2,-4,0) |
| 56.45 | 1.6300 | 1.1 | (3,-3,0,2) |
| 56.45 | 1.6300 | 2.1 | (3,0,-3,2) |
| 57.28 | 1.6084 | 1.6 | (4,-3,-1,1) |
| 57.28 | 1.6084 | 3.2 | (4,-1,-3,1) |
| 58.74 | 1.5719 | 20.5 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
0.18976
eV/atom
Energy/atom
-24.39327
eV/atom
Energy above Hull
0.1898
eV/atom
Uncorrected Energy
-3.7426
eV/atom
Volume/atom
29.26
ų
c/a Ratio
0.7879
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.3359
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.005710
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 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
0.595
Family
Binary Alloy
Matrix Element
Dy · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185340
Reference Citation
The crystal structure and related material properties of LiDy3 were obtained from the Materials Project database (MP-ID: mp-1185340, 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_LiDy3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.00037064
_cell_length_b 7.00037064
_cell_length_c 5.51536200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000609
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiDy3
_chemical_formula_sum 'Li2 Dy6'
_cell_volume 234.07050791
_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
Li Li0 1 0.66666700 0.33333300 0.25000000 1.0
Li Li1 1 0.33333300 0.66666700 0.75000000 1.0
Dy Dy2 1 0.83101300 0.16898700 0.75000000 1.0
Dy Dy3 1 0.33797500 0.16898700 0.75000000 1.0
Dy Dy4 1 0.83101300 0.66202500 0.75000000 1.0
Dy Dy5 1 0.16898700 0.83101300 0.25000000 1.0
Dy Dy6 1 0.66202500 0.83101300 0.25000000 1.0
Dy Dy7 1 0.16898700 0.33797500 0.25000000 1.0
