SmDy3

Traditional Materials TRA

MP-ID: mp-972534 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

SmDy3

MP-ID

mp-972534

Elements

Sites

Density

8.0972

g/cm³

Volume

261.62

Å³

Cell a

7.3339

Cell b

7.3339

Cell c

5.6166

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
28.10	3.1757	24.1	(2,0,-2,0)
28.10	3.1757	12.0	(0,2,-2,0)
31.87	2.8083	34.8	(0,0,0,2)
32.39	2.7644	100.0	(2,0,-2,1)
32.39	2.7644	50.0	(0,2,-2,1)
42.99	2.1037	23.0	(2,0,-2,2)
49.73	1.8335	10.1	(4,-2,-2,0)
49.73	1.8335	10.1	(2,-4,2,0)
49.73	1.8335	10.1	(2,2,-4,0)
57.11	1.6128	10.0	(2,-2,0,3)
57.11	1.6128	20.0	(2,0,-2,3)
58.09	1.5878	1.6	(4,-4,0,0)
58.09	1.5878	3.2	(4,0,-4,0)
60.28	1.5352	22.6	(4,-2,-2,2)
60.28	1.5352	11.3	(2,2,-4,2)
60.60	1.5280	8.4	(4,-4,0,1)
60.60	1.5280	8.4	(4,0,-4,1)
60.60	1.5280	8.4	(0,4,-4,1)
66.60	1.4042	4.2	(0,0,0,4)
67.80	1.3822	2.0	(4,-4,0,2)
67.80	1.3822	4.0	(4,0,-4,2)
73.78	1.2842	4.7	(2,0,-2,4)
79.08	1.2110	3.9	(4,-4,0,3)
79.08	1.2110	7.8	(4,0,-4,3)

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Energy Properties

Formation Energy/atom

0.01072

eV/atom

Energy/atom

-31.40887

eV/atom

Energy above Hull

0.0107

eV/atom

Uncorrected Energy

-31.4089

eV/atom

Volume/atom

32.70

Å³

c/a Ratio

0.7658

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

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

0.634

Family

Binary Alloy

Matrix Element

Dy · 0.750

Related Tasks

Related computation task IDs (5)

aaadmhnk aaadvgil aaaekwli aaaepljl aaafazmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972534

Reference Citation

The crystal structure and related material properties of SmDy3 were obtained from the Materials Project database (MP-ID: mp-972534, 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_SmDy3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33387550
_cell_length_b   7.33387475
_cell_length_c   5.61659500
_cell_angle_alpha   89.99999967
_cell_angle_beta   89.99999984
_cell_angle_gamma   120.00001920
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmDy3
_chemical_formula_sum   'Sm2 Dy6'
_cell_volume   261.61984174
_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
  Sm  Sm0  1  0.66666630  0.33333302  0.25000086  1.0
  Sm  Sm1  1  0.33333321  0.66666596  0.75000028  1.0
  Dy  Dy2  1  0.83443672  0.16556263  0.75000012  1.0
  Dy  Dy3  1  0.33112423  0.16556281  0.75000013  1.0
  Dy  Dy4  1  0.83443700  0.66887529  0.75000015  1.0
  Dy  Dy5  1  0.16557310  0.83442690  0.25000084  1.0
  Dy  Dy6  1  0.66885361  0.83442720  0.25000082  1.0
  Dy  Dy7  1  0.16557183  0.33114518  0.25000080  1.0

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