K3Rh

Traditional Materials TRA

MP-ID: mp-976126 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

K3Rh

MP-ID

mp-976126

Elements

Sites

Density

2.5241

g/cm³

Volume

289.73

Å³

Cell a

7.7907

Cell b

7.7907

Cell c

5.5120

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
13.12	6.7469	28.8	(1,0,-1,0)
20.81	4.2686	14.2	(1,0,-1,1)
22.83	3.8953	15.3	(2,-1,-1,0)
26.42	3.3735	26.3	(2,0,-2,0)
31.08	2.8773	100.0	(2,0,-2,1)
32.49	2.7560	21.3	(0,0,0,2)
35.18	2.5513	5.2	(1,0,-1,2)
38.91	2.3144	19.1	(3,-1,-2,1)
40.08	2.2498	7.2	(2,-1,-1,2)
40.09	2.2490	2.5	(3,0,-3,0)
42.35	2.1343	13.7	(2,0,-2,2)
43.46	2.0823	3.9	(3,0,-3,1)
46.63	1.9477	11.4	(4,-2,-2,0)
46.63	1.9477	5.7	(2,2,-4,0)
48.66	1.8713	1.9	(4,-1,-3,0)
51.55	1.7728	1.5	(1,0,-1,3)
51.58	1.7719	6.4	(4,-1,-3,1)
52.52	1.7424	1.6	(3,0,-3,2)
54.39	1.6867	1.5	(4,0,-4,0)
57.08	1.6135	15.7	(2,0,-2,3)
57.11	1.6129	4.3	(4,-4,0,1)
57.11	1.6129	8.6	(4,0,-4,1)
57.98	1.5906	17.1	(4,-2,-2,2)
59.73	1.5481	3.0	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

0.62099

eV/atom

Energy/atom

-9.92676

eV/atom

Energy above Hull

0.6210

eV/atom

Uncorrected Energy

-9.9268

eV/atom

Volume/atom

36.22

Å³

c/a Ratio

0.7075

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1351

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000470

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 (5)

aaadqdmr aaaduozs aaaeplwh aaafayde aaagjsdw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-976126

Reference Citation

The crystal structure and related material properties of K3Rh were obtained from the Materials Project database (MP-ID: mp-976126, 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_K3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79067428
_cell_length_b   7.79067428
_cell_length_c   5.51196836
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000422
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3Rh
_chemical_formula_sum   'K6 Rh2'
_cell_volume   289.72596863
_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  0.18837977  0.37676053  0.25000000  1.0
  K  K1  1  0.62323947  0.81162023  0.25000000  1.0
  K  K2  1  0.18837977  0.81162023  0.25000000  1.0
  K  K3  1  0.81169489  0.62338879  0.75000000  1.0
  K  K4  1  0.37661121  0.18830511  0.75000000  1.0
  K  K5  1  0.81169489  0.18830511  0.75000000  1.0
  Rh  Rh6  1  0.33333300  0.66666700  0.75000000  1.0
  Rh  Rh7  1  0.66666700  0.33333300  0.25000000  1.0

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