RbNa3

Traditional Materials TRA

MP-ID: mp-975298 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

RbNa3

MP-ID

mp-975298

Elements

Sites

Density

1.2978

g/cm³

Volume

197.60

Å³

Cell a

6.8938

Cell b

6.8938

Cell c

6.8938

α Angle

128.00

β Angle

128.00

γ Angle

76.63

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
16.39	5.4091	11.7	(1,1,-1)
16.80	5.2765	44.1	(1,0,0)
20.78	4.2739	13.5	(0,0,1)
26.58	3.3534	100.0	(1,1,0)
28.83	3.0968	12.1	(2,1,-1)
29.56	3.0221	37.9	(1,-1,1)
33.12	2.7045	13.9	(2,2,-2)
33.98	2.6382	7.8	(2,0,0)
34.19	2.6224	15.2	(1,0,1)
39.43	2.2854	5.1	(2,2,-1)
41.76	2.1629	8.7	(2,1,0)
42.29	2.1369	13.8	(0,0,2)
44.48	2.0371	3.6	(3,2,-2)
44.98	2.0154	22.9	(3,1,-1)
45.65	1.9875	3.3	(1,1,1)
45.81	1.9807	3.3	(2,-1,1)
47.57	1.9113	3.0	(1,-1,2)
50.65	1.8021	31.7	(2,0,1)
51.99	1.7588	2.3	(3,0,0)
54.31	1.6891	4.0	(3,2,-1)
54.75	1.6767	12.4	(2,2,0)
55.30	1.6612	12.0	(3,3,-2)
55.47	1.6566	3.8	(1,0,2)
59.19	1.5609	3.1	(3,1,0)

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Energy Properties

Formation Energy/atom

0.07113

eV/atom

Energy/atom

-1.18030

eV/atom

Energy above Hull

0.0711

eV/atom

Uncorrected Energy

-6.0940

eV/atom

Volume/atom

49.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

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

Na · 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

0.594

Family

Binary Alloy

Matrix Element

Na · 0.750

Related Tasks

Related computation task IDs (5)

aaadopva aaadwbyr aaaemerr aaaeozmi aaafbmsa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975298

Reference Citation

The crystal structure and related material properties of RbNa3 were obtained from the Materials Project database (MP-ID: mp-975298, 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_RbNa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.89377223
_cell_length_b   6.89377223
_cell_length_c   6.89377223
_cell_angle_alpha   127.99895452
_cell_angle_beta   127.99895452
_cell_angle_gamma   76.62672174
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbNa3
_chemical_formula_sum   'Rb1 Na3'
_cell_volume   197.60451858
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Na  Na1  1  0.75000100  0.25000000  0.50000100  1.0
  Na  Na2  1  0.25000000  0.75000100  0.50000100  1.0
  Na  Na3  1  0.50000000  0.50000000  0.00000000  1.0

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