K3Rb

Traditional Materials TRA

MP-ID: mp-976115 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Rb

MP-ID

mp-976115

Elements

Sites

Density

1.0403

g/cm³

Volume

647.34

Å³

Cell a

9.7138

Cell b

9.7138

Cell c

7.9217

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
10.52	8.4124	3.8	(1,0,-1,0)
15.36	5.7672	12.5	(1,0,-1,1)
18.27	4.8569	5.4	(2,-1,-1,0)
21.12	4.2062	22.8	(2,0,-2,0)
22.45	3.9609	26.2	(0,0,0,2)
23.95	3.7150	100.0	(2,0,-2,1)
24.85	3.5835	1.2	(1,0,-1,2)
28.06	3.1796	1.3	(3,-1,-2,0)
29.09	3.0696	1.2	(1,1,-2,2)
29.09	3.0696	2.5	(2,-1,-1,2)
30.29	2.9508	4.6	(3,-1,-2,1)
31.01	2.8836	16.7	(2,0,-2,2)
35.64	2.5194	1.7	(1,0,-1,3)
37.02	2.4285	6.7	(2,2,-4,0)
37.02	2.4285	13.3	(4,-2,-2,0)
39.37	2.2887	1.1	(3,0,-3,2)
40.30	2.2381	1.7	(4,-1,-3,1)
40.33	2.2364	23.2	(2,0,-2,3)
43.01	2.1031	2.1	(4,0,-4,0)
43.01	2.1031	1.1	(4,-4,0,0)
43.72	2.0703	8.0	(2,2,-4,2)
43.72	2.0703	16.0	(4,-2,-2,2)
44.58	2.0327	11.3	(4,0,-4,1)
44.58	2.0327	5.6	(4,-4,0,1)

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Energy Properties

Formation Energy/atom

0.03740

eV/atom

Energy/atom

-1.05626

eV/atom

Energy above Hull

0.0374

eV/atom

Uncorrected Energy

-7.9849

eV/atom

Volume/atom

80.92

Å³

c/a Ratio

0.8155

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0004

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

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

0.616

Family

Binary Alloy

Matrix Element

K · 0.750

Related Tasks

Related computation task IDs (2)

aaacdodk aaaelcba

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976115

Reference Citation

The crystal structure and related material properties of K3Rb were obtained from the Materials Project database (MP-ID: mp-976115, 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_K3Rb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.71382670
_cell_length_b   9.71382670
_cell_length_c   7.92169962
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998567
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Rb
_chemical_formula_sum   'K6 Rb2'
_cell_volume   647.33601045
_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  0.16497772  0.32995544  0.25000000  1.0
  K  K1  1  0.67004456  0.83502228  0.25000000  1.0
  K  K2  1  0.16497772  0.83502228  0.25000000  1.0
  K  K3  1  0.83502228  0.67004456  0.75000000  1.0
  K  K4  1  0.32995544  0.16497772  0.75000000  1.0
  K  K5  1  0.83502228  0.16497772  0.75000000  1.0
  Rb  Rb6  1  0.33333300  0.66666700  0.75000000  1.0
  Rb  Rb7  1  0.66666700  0.33333300  0.25000000  1.0

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