Rb3Ga

Traditional Materials TRA

MP-ID: mp-975015 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Rb3Ga

MP-ID

mp-975015

Elements

Sites

Density

2.4452

g/cm³

Volume

221.47

Å³

Cell a

7.1703

Cell b

7.1703

Cell c

7.1703

α Angle

128.16

β Angle

128.16

γ Angle

76.37

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 21)

2θ	d (Å)	I	hkl
25.57	3.4841	100.0	(1,1,0)
28.48	3.1343	38.0	(1,-1,1)
31.75	2.8180	14.2	(2,2,-2)
40.71	2.2163	14.2	(0,0,2)
43.17	2.0956	23.9	(3,1,-1)
48.69	1.8700	33.4	(2,0,1)
52.53	1.7421	13.3	(2,2,0)
52.94	1.7297	13.0	(3,3,-2)
58.93	1.5672	4.7	(2,-2,2)
65.28	1.4292	6.8	(1,1,2)
66.34	1.4090	1.6	(4,4,-4)
66.73	1.4017	6.4	(1,-1,3)
68.51	1.3696	5.9	(4,0,0)
68.85	1.3636	11.7	(4,2,-1)
73.72	1.2851	4.8	(5,3,-3)
75.80	1.2550	8.9	(3,1,1)
79.86	1.2011	7.8	(3,-1,2)
80.83	1.1891	3.8	(4,4,-2)
83.18	1.1614	3.5	(3,3,0)
88.16	1.1082	1.5	(0,0,4)
89.77	1.0924	3.0	(5,5,-4)

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Energy Properties

Formation Energy/atom

0.21542

eV/atom

Energy/atom

-1.27700

eV/atom

Energy above Hull

0.2717

eV/atom

Uncorrected Energy

-1.2770

eV/atom

Volume/atom

55.37

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8751

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008470

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

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.540

Family

Binary Alloy

Matrix Element

Rb · 0.750

Related Tasks

Related computation task IDs (5)

aaadoeqj aaadvvik aaadxutu aaaeqcqe aaafbahj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975015

Reference Citation

The crystal structure and related material properties of Rb3Ga were obtained from the Materials Project database (MP-ID: mp-975015, 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_Rb3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.17024763
_cell_length_b   7.17024763
_cell_length_c   7.17024763
_cell_angle_alpha   128.15824604
_cell_angle_beta   128.15824604
_cell_angle_gamma   76.36881575
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3Ga
_chemical_formula_sum   'Rb3 Ga1'
_cell_volume   221.47218899
_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  0.75000000  0.25000000  0.50000000  1.0
  Rb  Rb1  1  0.25000000  0.75000000  0.50000000  1.0
  Rb  Rb2  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga3  1  0.00000000  0.00000000  0.00000000  1.0

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