NaDy3

Traditional Materials TRA

MP-ID: mp-976829 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

NaDy3

MP-ID

mp-976829

Elements

Sites

Density

6.5609

g/cm³

Volume

258.41

Å³

Cell a

7.1874

Cell b

7.1874

Cell c

5.7761

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
14.23	6.2245	10.8	(1,0,-1,0)
20.98	4.2340	20.1	(1,0,-1,1)
24.77	3.5937	9.7	(2,-1,-1,0)
28.68	3.1122	23.4	(2,0,-2,0)
30.96	2.8880	25.7	(0,0,0,2)
32.68	2.7398	100.0	(2,0,-2,1)
34.23	2.6198	2.6	(1,0,-1,2)
40.05	2.2512	5.5	(2,-1,-1,2)
41.44	2.1788	8.8	(3,-1,-2,1)
42.71	2.1170	5.3	(2,-2,0,2)
42.71	2.1170	10.7	(2,0,-2,2)
43.62	2.0748	1.5	(3,0,-3,0)
49.56	1.8394	2.1	(1,0,-1,3)
50.81	1.7969	12.8	(4,-2,-2,0)
50.81	1.7969	6.4	(2,2,-4,0)
54.45	1.6851	2.3	(3,0,-3,2)
55.56	1.6541	2.0	(4,-1,-3,1)
56.18	1.6374	21.4	(2,0,-2,3)
59.39	1.5561	3.0	(4,0,-4,0)
60.70	1.5257	22.5	(4,-2,-2,2)
61.74	1.5025	16.0	(4,0,-4,1)
62.32	1.4900	2.7	(3,-1,-2,3)
64.53	1.4440	3.1	(0,0,0,4)
67.58	1.3863	1.3	(5,-2,-3,1)

Get direct link

Energy Properties

Formation Energy/atom

0.30646

eV/atom

Energy/atom

-24.57093

eV/atom

Energy above Hull

0.3065

eV/atom

Uncorrected Energy

-3.4793

eV/atom

Volume/atom

32.30

Å³

c/a Ratio

0.8036

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011230

μB/Å³

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

Score

0.441

Family

Binary Alloy

Matrix Element

Dy · 0.750

Related Tasks

Related computation task IDs (5)

aaadmhci aaadvdho aaadxcya aaaeplmt aaafazxo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976829

Reference Citation

The crystal structure and related material properties of NaDy3 were obtained from the Materials Project database (MP-ID: mp-976829, 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_NaDy3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.18738835
_cell_length_b   7.18738835
_cell_length_c   5.77606800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000323
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaDy3
_chemical_formula_sum   'Na2 Dy6'
_cell_volume   258.40751389
_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
  Na  Na0  1  0.33333300  0.66666700  0.75000000  1.0
  Na  Na1  1  0.66666700  0.33333300  0.25000000  1.0
  Dy  Dy2  1  0.16442400  0.83557600  0.25000000  1.0
  Dy  Dy3  1  0.83557600  0.67115200  0.75000000  1.0
  Dy  Dy4  1  0.32884800  0.16442400  0.75000000  1.0
  Dy  Dy5  1  0.83557600  0.16442400  0.75000000  1.0
  Dy  Dy6  1  0.16442400  0.32884800  0.25000000  1.0
  Dy  Dy7  1  0.67115200  0.83557600  0.25000000  1.0

Get direct link