DyY3

Traditional Materials TRA

MP-ID: mp-1184149 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

DyY3

MP-ID

mp-1184149

Elements

Sites

Density

5.3323

g/cm³

Volume

267.33

Å³

Cell a

7.2678

Cell b

7.2678

Cell c

5.8441

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

Yes

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
14.07	6.2941	3.0	(1,0,-1,0)
20.74	4.2826	7.1	(1,0,-1,1)
24.50	3.6339	2.2	(2,-1,-1,0)
24.50	3.6339	1.1	(1,1,-2,0)
28.36	3.1470	23.6	(2,0,-2,0)
30.60	2.9220	25.7	(0,0,0,2)
32.31	2.7708	100.0	(2,0,-2,1)
39.58	2.2772	2.0	(2,-1,-1,2)
40.96	2.2034	2.9	(3,-1,-2,1)
42.20	2.1413	15.8	(2,0,-2,2)
50.21	1.8169	12.6	(4,-2,-2,0)
50.21	1.8169	6.3	(2,2,-4,0)
55.48	1.6564	21.0	(2,0,-2,3)
58.67	1.5735	2.0	(4,0,-4,0)
59.95	1.5430	14.7	(4,-2,-2,2)
59.95	1.5430	7.3	(2,2,-4,2)
60.98	1.5194	5.2	(4,-4,0,1)
60.98	1.5194	10.4	(4,0,-4,1)
63.70	1.4610	3.0	(0,0,0,4)
67.62	1.3854	1.3	(4,-4,0,2)
67.62	1.3854	2.5	(4,0,-4,2)
71.15	1.3252	3.3	(2,0,-2,4)
78.07	1.2241	2.5	(4,-4,0,3)
78.07	1.2241	5.0	(4,0,-4,3)

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Energy Properties

Formation Energy/atom

-0.00018

eV/atom

Energy/atom

-23.23084

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2308

eV/atom

Volume/atom

33.42

Å³

c/a Ratio

0.8041

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.1579

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.019290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 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

0.641

Family

Binary Alloy

Matrix Element

Y · 0.750

Related Tasks

Related computation task IDs (3)

aaadmhmn aaadvfqk aaaelgbl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184149

Reference Citation

The crystal structure and related material properties of DyY3 were obtained from the Materials Project database (MP-ID: mp-1184149, 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_DyY3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26774758
_cell_length_b   7.26774758
_cell_length_c   5.84405385
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001326
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyY3
_chemical_formula_sum   'Dy2 Y6'
_cell_volume   267.32800213
_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  0.33333300  0.66666700  0.75000000  1.0
  Dy  Dy1  1  0.66666700  0.33333300  0.25000000  1.0
  Y  Y2  1  0.16715501  0.33431103  0.25000000  1.0
  Y  Y3  1  0.66568897  0.83284499  0.25000000  1.0
  Y  Y4  1  0.16715501  0.83284499  0.25000000  1.0
  Y  Y5  1  0.83284499  0.66568897  0.75000000  1.0
  Y  Y6  1  0.33431103  0.16715501  0.75000000  1.0
  Y  Y7  1  0.83284499  0.16715501  0.75000000  1.0

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