RbF3

Traditional Materials TRA

MP-ID: mp-975337 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

RbF3

MP-ID

mp-975337

Elements

Sites

Density

3.2928

g/cm³

Volume

71.84

Å³

Cell a

5.2096

Cell b

5.2096

Cell c

5.2096

α Angle

134.05

β Angle

134.05

γ Angle

67.01

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
20.44	4.3440	24.5	(1,1,-1)
24.16	3.6832	65.9	(1,0,0)
31.10	2.8756	17.5	(0,0,1)
37.51	2.3978	100.0	(1,1,0)
38.15	2.3590	20.2	(2,1,-1)
41.58	2.1720	18.2	(2,2,-2)
44.56	2.0334	29.2	(1,-1,1)
49.49	1.8416	9.8	(2,0,0)
51.33	1.7801	17.7	(1,0,1)
52.82	1.7332	8.2	(2,2,-1)
57.69	1.5979	6.4	(3,2,-2)
60.07	1.5402	11.4	(2,1,0)
62.58	1.4844	18.9	(3,1,-1)
64.34	1.4480	1.2	(3,3,-3)
64.85	1.4378	8.4	(0,0,2)
68.77	1.3650	3.9	(1,1,1)
70.28	1.3394	3.7	(2,-1,1)
73.18	1.2933	11.3	(3,3,-2)
73.66	1.2860	3.3	(1,-1,2)
75.70	1.2564	6.1	(3,2,-1)
77.39	1.2331	19.1	(2,0,1)
77.79	1.2277	2.9	(3,0,0)
80.03	1.1989	8.6	(2,2,0)
81.00	1.1871	2.6	(4,3,-3)

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Energy Properties

Formation Energy/atom

-1.45548

eV/atom

Energy/atom

-3.13654

eV/atom

Energy above Hull

0.3577

eV/atom

Uncorrected Energy

-2.7900

eV/atom

Volume/atom

17.96

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 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

0.441

Family

Binary Alloy

Matrix Element

F · 0.750

Related Tasks

Related computation task IDs (5)

aaaddcmh aaadnwhy aaadwjko aaaesiha aaafcxbb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975337

Reference Citation

The crystal structure and related material properties of RbF3 were obtained from the Materials Project database (MP-ID: mp-975337, 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_RbF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20958113
_cell_length_b   5.20958113
_cell_length_c   5.20958113
_cell_angle_alpha   134.05214810
_cell_angle_beta   134.05214810
_cell_angle_gamma   67.00656907
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbF3
_chemical_formula_sum   'Rb1 F3'
_cell_volume   71.84271569
_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
  F  F1  1  0.75000000  0.25000000  0.50000000  1.0
  F  F2  1  0.25000000  0.75000000  0.50000000  1.0
  F  F3  1  0.50000000  0.50000000  0.00000000  1.0

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