Rb3Si

Traditional Materials TRA

MP-ID: mp-974572 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Rb3Si

MP-ID

mp-974572

Elements

Sites

Density

2.3994

g/cm³

Volume

393.76

Å³

Cell a

8.5668

Cell b

8.5668

Cell c

6.1954

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
18.66	4.7554	23.9	(1,0,-1,1)
20.74	4.2834	3.8	(2,-1,-1,0)
23.99	3.7095	25.3	(2,0,-2,0)
28.04	3.1826	100.0	(2,0,-2,1)
28.82	3.0977	23.1	(0,0,0,2)
31.91	2.8041	11.4	(3,-1,-2,0)
35.77	2.5101	2.0	(2,-1,-1,2)
36.33	2.4730	2.1	(3,0,-3,0)
37.84	2.3777	14.9	(2,0,-2,2)
39.22	2.2968	10.2	(3,0,-3,1)
42.20	2.1417	17.1	(4,-2,-2,0)
43.53	2.0789	9.4	(3,-1,-2,2)
45.60	1.9895	2.4	(1,0,-1,3)
47.02	1.9327	2.0	(3,0,-3,2)
49.12	1.8548	2.1	(4,0,-4,0)
50.59	1.8044	18.6	(2,0,-2,3)
51.43	1.7768	13.2	(4,0,-4,1)
51.90	1.7617	6.1	(2,2,-4,2)
51.90	1.7617	12.3	(4,-2,-2,2)
53.86	1.7020	2.5	(5,-2,-3,0)
56.03	1.6412	5.6	(5,-2,-3,1)
56.03	1.6412	2.8	(5,-3,-2,1)
57.95	1.5913	2.5	(4,0,-4,2)
58.20	1.5851	2.1	(3,0,-3,3)

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Energy Properties

Formation Energy/atom

0.39904

eV/atom

Energy/atom

-1.69269

eV/atom

Energy above Hull

0.4019

eV/atom

Uncorrected Energy

-1.7104

eV/atom

Volume/atom

49.22

Å³

c/a Ratio

0.7232

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0457

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005200

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rb · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

Rb · 0.750

Related Tasks

Related computation task IDs (3)

aaacdlwl aaadbzlb aaaduwbg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974572

Reference Citation

The crystal structure and related material properties of Rb3Si were obtained from the Materials Project database (MP-ID: mp-974572, 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_Rb3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56676378
_cell_length_b   8.56676378
_cell_length_c   6.19541300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3Si
_chemical_formula_sum   'Rb6 Si2'
_cell_volume   393.76261959
_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
  Rb  Rb0  1  0.18604000  0.37208100  0.25000000  1.0
  Rb  Rb1  1  0.62791900  0.81396000  0.25000000  1.0
  Rb  Rb2  1  0.18604000  0.81396000  0.25000000  1.0
  Rb  Rb3  1  0.81396000  0.62791900  0.75000000  1.0
  Rb  Rb4  1  0.37208100  0.18604000  0.75000000  1.0
  Rb  Rb5  1  0.81396000  0.18604000  0.75000000  1.0
  Si  Si6  1  0.33333300  0.66666700  0.75000000  1.0
  Si  Si7  1  0.66666700  0.33333300  0.25000000  1.0

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