Li3Dy

Traditional Materials TRA

MP-ID: mp-977188 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li3Dy

MP-ID

mp-977188

Elements

Sites

Density

3.2492

g/cm³

Volume

187.38

Å³

Cell a

6.5169

Cell b

6.5169

Cell c

5.0946

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
15.70	5.6438	39.6	(1,0,-1,0)
23.52	3.7817	100.0	(1,0,-1,1)
27.37	3.2585	45.5	(2,-1,-1,0)
31.71	2.8219	9.9	(2,0,-2,0)
35.23	2.5473	10.0	(0,0,0,2)
36.40	2.4685	41.0	(2,0,-2,1)
38.79	2.3218	8.6	(1,0,-1,2)
42.37	2.1332	2.6	(3,-2,-1,0)
42.37	2.1332	5.1	(3,-1,-2,0)
45.18	2.0068	23.6	(2,-1,-1,2)
46.13	1.9676	32.3	(3,-1,-2,1)
48.12	1.8909	6.2	(2,0,-2,2)
48.38	1.8813	9.6	(3,0,-3,0)
56.25	1.6354	6.7	(3,-1,-2,2)
56.48	1.6292	7.6	(4,-2,-2,0)
56.60	1.6262	9.2	(1,0,-1,3)
59.01	1.5653	2.6	(4,-1,-3,0)
61.25	1.5133	9.5	(3,0,-3,2)
62.03	1.4963	14.2	(4,-1,-3,1)
63.99	1.4550	2.7	(2,-2,0,3)
63.99	1.4550	5.3	(2,0,-2,3)
66.24	1.4110	1.2	(4,0,-4,0)
68.35	1.3725	5.7	(4,-2,-2,2)
68.35	1.3725	2.9	(2,2,-4,2)

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Energy Properties

Formation Energy/atom

0.21251

eV/atom

Energy/atom

-9.57297

eV/atom

Energy above Hull

0.2125

eV/atom

Uncorrected Energy

-2.3709

eV/atom

Volume/atom

23.42

Å³

c/a Ratio

0.7818

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7931

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.500

Family

Binary Alloy

Matrix Element

Li · 0.750

Related Tasks

Related computation task IDs (2)

aaacdprr aaadcgnw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-977188

Reference Citation

The crystal structure and related material properties of Li3Dy were obtained from the Materials Project database (MP-ID: mp-977188, 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…

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Raw CIF Data

# generated using pymatgen
data_Li3Dy
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51689421
_cell_length_b   6.51689421
_cell_length_c   5.09458100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000213
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Dy
_chemical_formula_sum   'Li6 Dy2'
_cell_volume   187.37879255
_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  0.15101300  0.30202600  0.25000000  1.0
  Li  Li1  1  0.69797400  0.84898700  0.25000000  1.0
  Li  Li2  1  0.15101300  0.84898700  0.25000000  1.0
  Li  Li3  1  0.84898700  0.69797400  0.75000000  1.0
  Li  Li4  1  0.30202600  0.15101300  0.75000000  1.0
  Li  Li5  1  0.84898700  0.15101300  0.75000000  1.0
  Dy  Dy6  1  0.33333300  0.66666700  0.75000000  1.0
  Dy  Dy7  1  0.66666700  0.33333300  0.25000000  1.0

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