Rb3Pr

Traditional Materials TRA

MP-ID: mp-974662 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Rb3Pr

MP-ID

mp-974662

Elements

Sites

Density

2.4002

g/cm³

Volume

549.75

Å³

Cell a

9.1596

Cell b

9.1596

Cell c

7.5664

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
11.15	7.9324	1.3	(1,-1,0,0)
11.15	7.9324	2.6	(1,0,-1,0)
16.19	5.4751	3.9	(1,0,-1,1)
19.38	4.5798	1.6	(2,-1,-1,0)
22.42	3.9662	22.6	(2,0,-2,0)
23.52	3.7832	27.0	(0,0,0,2)
25.35	3.5128	100.0	(2,0,-2,1)
26.10	3.4147	1.1	(1,0,-1,2)
30.65	2.9167	1.6	(2,-1,-1,2)
32.11	2.7873	3.3	(3,-1,-2,1)
32.71	2.7375	17.2	(2,0,-2,2)
39.35	2.2899	13.5	(4,-2,-2,0)
39.35	2.2899	6.7	(2,2,-4,0)
42.47	2.1283	24.7	(2,0,-2,3)
45.75	1.9831	1.1	(4,-4,0,0)
45.75	1.9831	2.2	(4,0,-4,0)
46.35	1.9590	25.1	(4,-2,-2,2)
47.09	1.9300	1.2	(3,-1,-2,3)
47.39	1.9183	17.5	(4,0,-4,1)
48.10	1.8916	3.8	(0,0,0,4)
52.07	1.7564	4.4	(4,0,-4,2)
53.68	1.7074	4.1	(2,0,-2,4)
59.28	1.5589	3.0	(4,-4,0,3)
59.28	1.5589	6.0	(4,0,-4,3)

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Energy Properties

Formation Energy/atom

0.58386

eV/atom

Energy/atom

-1.35041

eV/atom

Energy above Hull

0.5839

eV/atom

Uncorrected Energy

-1.3504

eV/atom

Volume/atom

68.72

Å³

c/a Ratio

0.8261

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2873

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005980

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

0.441

Family

Binary Alloy

Matrix Element

Rb · 0.750

Related Tasks

Related computation task IDs (2)

aaacdmbr aaacyrhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974662

Reference Citation

The crystal structure and related material properties of Rb3Pr were obtained from the Materials Project database (MP-ID: mp-974662, 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_Rb3Pr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.15956477
_cell_length_b   9.15956477
_cell_length_c   7.56637100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000556
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3Pr
_chemical_formula_sum   'Rb6 Pr2'
_cell_volume   549.75338928
_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  0.17257400  0.34514900  0.25000000  1.0
  Rb  Rb1  1  0.65485100  0.82742600  0.25000000  1.0
  Rb  Rb2  1  0.17257400  0.82742600  0.25000000  1.0
  Rb  Rb3  1  0.82742600  0.65485100  0.75000000  1.0
  Rb  Rb4  1  0.34514900  0.17257400  0.75000000  1.0
  Rb  Rb5  1  0.82742600  0.17257400  0.75000000  1.0
  Pr  Pr6  1  0.33333300  0.66666700  0.75000000  1.0
  Pr  Pr7  1  0.66666700  0.33333300  0.25000000  1.0

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