K3Dy

Traditional Materials TRA

MP-ID: mp-1184902 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Dy

MP-ID

mp-1184902

Elements

Sites

Density

2.0452

g/cm³

Volume

454.34

Å³

Cell a

8.6086

Cell b

8.6086

Cell c

7.0792

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
11.87	7.4553	21.1	(1,0,-1,0)
17.27	5.1336	46.2	(1,0,-1,1)
20.64	4.3043	21.7	(2,-1,-1,0)
23.87	3.7276	22.9	(2,0,-2,0)
25.16	3.5396	26.8	(0,0,0,2)
27.03	3.2983	100.0	(2,0,-2,1)
27.90	3.1975	6.0	(1,0,-1,2)
31.76	2.8178	2.8	(3,-1,-2,0)
32.76	2.7339	14.2	(2,-1,-1,2)
34.25	2.6181	13.8	(3,-1,-2,1)
34.25	2.6181	6.9	(2,1,-3,1)
34.96	2.5668	16.6	(2,0,-2,2)
36.14	2.4851	5.4	(3,0,-3,0)
40.08	2.2497	6.0	(1,0,-1,3)
40.94	2.2046	3.0	(3,-1,-2,2)
41.98	2.1522	12.9	(4,-2,-2,0)
41.98	2.1522	6.4	(2,2,-4,0)
43.78	2.0677	1.3	(4,-1,-3,0)
44.55	2.0339	6.3	(3,0,-3,2)
45.49	1.9938	22.8	(2,0,-2,3)
45.71	1.9848	2.9	(4,-3,-1,1)
45.71	1.9848	5.7	(4,-1,-3,1)
48.87	1.8638	1.0	(4,-4,0,0)
48.87	1.8638	2.0	(4,0,-4,0)

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Energy Properties

Formation Energy/atom

0.58186

eV/atom

Energy/atom

-11.92729

eV/atom

Energy above Hull

0.5819

eV/atom

Uncorrected Energy

-1.4026

eV/atom

Volume/atom

56.79

Å³

c/a Ratio

0.8223

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4962

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 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

K · 0.750

Related Tasks

Related computation task IDs (2)

aaadbwyt aaadvjxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184902

Reference Citation

The crystal structure and related material properties of K3Dy were obtained from the Materials Project database (MP-ID: mp-1184902, 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_K3Dy
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.60861674
_cell_length_b   8.60861674
_cell_length_c   7.07919500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Dy
_chemical_formula_sum   'K6 Dy2'
_cell_volume   454.34026659
_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
  K  K0  1  0.17127700  0.34255400  0.25000000  1.0
  K  K1  1  0.65744600  0.82872300  0.25000000  1.0
  K  K2  1  0.17127700  0.82872300  0.25000000  1.0
  K  K3  1  0.82872300  0.65744600  0.75000000  1.0
  K  K4  1  0.34255400  0.17127700  0.75000000  1.0
  K  K5  1  0.82872300  0.17127700  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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