K3Y

Traditional Materials TRA

MP-ID: mp-976373 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Y

MP-ID

mp-976373

Elements

Sites

Density

1.5134

g/cm³

Volume

452.50

Å³

Cell a

8.5811

Cell b

8.5811

Cell c

7.0958

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
11.91	7.4315	8.4	(1,0,-1,0)
17.28	5.1321	13.4	(1,0,-1,1)
20.70	4.2906	6.9	(2,-1,-1,0)
23.95	3.7157	23.0	(2,0,-2,0)
25.10	3.5479	27.3	(0,0,0,2)
27.09	3.2917	100.0	(2,0,-2,1)
27.87	3.2017	2.3	(1,0,-1,2)
32.75	2.7342	4.4	(2,-1,-1,2)
34.34	2.6117	7.3	(3,-1,-2,1)
34.97	2.5660	16.3	(2,0,-2,2)
36.26	2.4772	1.6	(3,0,-3,0)
40.00	2.2539	1.7	(1,0,-1,3)
42.12	2.1453	18.4	(4,-2,-2,0)
44.61	2.0311	1.9	(3,0,-3,2)
45.46	1.9953	22.0	(2,0,-2,3)
45.85	1.9793	1.7	(4,-1,-3,1)
49.03	1.8579	2.8	(4,0,-4,0)
49.66	1.8358	21.9	(4,-2,-2,2)
50.44	1.8092	2.5	(3,-1,-2,3)
50.80	1.7973	15.2	(4,0,-4,1)
51.52	1.7740	3.3	(0,0,0,4)
55.86	1.6459	3.7	(4,0,-4,2)
56.10	1.6394	1.0	(2,-1,-1,4)
57.58	1.6009	3.4	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.56303

eV/atom

Energy/atom

-9.02907

eV/atom

Energy above Hull

0.5630

eV/atom

Uncorrected Energy

-1.8864

eV/atom

Volume/atom

56.56

Å³

c/a Ratio

0.8269

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8883

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004170

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

0.521

Family

Binary Alloy

Matrix Element

K · 0.750

Related Tasks

Related computation task IDs (3)

aaacdovq aaadcesp aaadukum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976373

Reference Citation

The crystal structure and related material properties of K3Y were obtained from the Materials Project database (MP-ID: mp-976373, 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_K3Y
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58110842
_cell_length_b   8.58110842
_cell_length_c   7.09581700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000320
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Y
_chemical_formula_sum   'K6 Y2'
_cell_volume   452.50126973
_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  0.17199400  0.34398700  0.25000000  1.0
  K  K1  1  0.65601300  0.82800600  0.25000000  1.0
  K  K2  1  0.17199400  0.82800600  0.25000000  1.0
  K  K3  1  0.82800600  0.65601300  0.75000000  1.0
  K  K4  1  0.34398700  0.17199400  0.75000000  1.0
  K  K5  1  0.82800600  0.17199400  0.75000000  1.0
  Y  Y6  1  0.33333300  0.66666700  0.75000000  1.0
  Y  Y7  1  0.66666700  0.33333300  0.25000000  1.0

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