K3Ho

Traditional Materials TRA

MP-ID: mp-1184912 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Ho

MP-ID

mp-1184912

Elements

Sites

Density

2.0808

g/cm³

Volume

450.45

Å³

Cell a

8.5948

Cell b

8.5948

Cell c

7.0412

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
11.89	7.4433	22.4	(1,0,-1,0)
17.34	5.1151	46.8	(1,0,-1,1)
20.67	4.2974	22.4	(2,-1,-1,0)
23.91	3.7217	23.0	(2,0,-2,0)
25.30	3.5206	26.7	(0,0,0,2)
27.10	3.2903	100.0	(2,0,-2,1)
28.04	3.1825	6.3	(1,0,-1,2)
31.81	2.8133	2.7	(3,-1,-2,0)
32.89	2.7234	14.5	(2,-1,-1,2)
34.33	2.6125	21.7	(3,-1,-2,1)
35.09	2.5576	16.5	(2,0,-2,2)
36.20	2.4811	5.6	(3,0,-3,0)
40.29	2.2384	6.0	(1,0,-1,3)
41.07	2.1978	2.9	(3,-1,-2,2)
42.05	2.1487	19.3	(4,-2,-2,0)
43.86	2.0644	2.0	(4,-1,-3,0)
44.68	2.0281	6.4	(3,0,-3,2)
45.70	1.9852	22.7	(2,0,-2,3)
45.80	1.9810	8.8	(4,-1,-3,1)
48.95	1.8608	3.0	(4,0,-4,0)
49.71	1.8341	23.2	(4,-2,-2,2)
50.65	1.8022	7.5	(3,-1,-2,3)
50.75	1.7991	16.2	(4,0,-4,1)
51.30	1.7808	2.6	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

0.58225

eV/atom

Energy/atom

-12.15178

eV/atom

Energy above Hull

0.5823

eV/atom

Uncorrected Energy

-1.3962

eV/atom

Volume/atom

56.31

Å³

c/a Ratio

0.8192

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.6259

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001390

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)

aaadbbvz aaaduwte

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1184912

Reference Citation

The crystal structure and related material properties of K3Ho were obtained from the Materials Project database (MP-ID: mp-1184912, 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_K3Ho
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.59481600
_cell_length_b   8.59481600
_cell_length_c   7.04116300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000002
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Ho
_chemical_formula_sum   'K6 Ho2'
_cell_volume   450.45166582
_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  0.17236900  0.34473900  0.25000000  1.0
  K  K1  1  0.65526100  0.82763100  0.25000000  1.0
  K  K2  1  0.17236900  0.82763100  0.25000000  1.0
  K  K3  1  0.82763100  0.65526100  0.75000000  1.0
  K  K4  1  0.34473900  0.17236900  0.75000000  1.0
  K  K5  1  0.82763100  0.17236900  0.75000000  1.0
  Ho  Ho6  1  0.33333300  0.66666700  0.75000000  1.0
  Ho  Ho7  1  0.66666700  0.33333300  0.25000000  1.0

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