Rb3Er

Traditional Materials TRA

MP-ID: mp-974672 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Rb3Er

MP-ID

mp-974672

Elements

Sites

Density

2.6543

g/cm³

Volume

530.10

Å³

Cell a

9.0953

Cell b

9.0953

Cell c

7.3993

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
11.23	7.8767	6.4	(1,0,-1,0)
16.44	5.3930	7.3	(1,0,-1,1)
19.52	4.5476	4.4	(2,-1,-1,0)
22.58	3.9384	22.8	(2,0,-2,0)
24.05	3.6997	26.2	(0,0,0,2)
25.62	3.4766	100.0	(2,0,-2,1)
26.62	3.3487	1.8	(1,0,-1,2)
31.16	2.8699	2.8	(2,-1,-1,2)
32.42	2.7620	5.7	(3,-1,-2,1)
33.22	2.6965	17.0	(2,0,-2,2)
34.15	2.6256	1.0	(3,0,-3,0)
39.64	2.2738	20.4	(4,-2,-2,0)
43.18	2.0952	1.1	(4,-1,-3,1)
43.28	2.0904	16.1	(2,0,-2,3)
43.28	2.0904	8.1	(2,-2,0,3)
46.09	1.9692	3.2	(4,0,-4,0)
46.90	1.9372	25.0	(4,-2,-2,2)
47.80	1.9030	11.7	(4,0,-4,1)
47.80	1.9030	5.9	(4,-4,0,1)
47.89	1.8993	2.0	(3,-1,-2,3)
49.26	1.8498	3.7	(0,0,0,4)
52.65	1.7383	2.9	(4,0,-4,2)
52.65	1.7383	1.5	(4,-4,0,2)
54.83	1.6743	4.0	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

0.63112

eV/atom

Energy/atom

-1.24621

eV/atom

Energy above Hull

0.6311

eV/atom

Uncorrected Energy

-1.2462

eV/atom

Volume/atom

66.26

Å³

c/a Ratio

0.8135

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0256

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001930

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)

aaacdmeh aaaczwhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-974672

Reference Citation

The crystal structure and related material properties of Rb3Er were obtained from the Materials Project database (MP-ID: mp-974672, 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_Rb3Er
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.09526924
_cell_length_b   9.09526924
_cell_length_c   7.39932900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999449
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3Er
_chemical_formula_sum   'Rb6 Er2'
_cell_volume   530.09549499
_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  0.17369400  0.34738700  0.25000000  1.0
  Rb  Rb1  1  0.65261300  0.82630600  0.25000000  1.0
  Rb  Rb2  1  0.17369400  0.82630600  0.25000000  1.0
  Rb  Rb3  1  0.82630600  0.65261300  0.75000000  1.0
  Rb  Rb4  1  0.34738700  0.17369400  0.75000000  1.0
  Rb  Rb5  1  0.82630600  0.17369400  0.75000000  1.0
  Er  Er6  1  0.33333300  0.66666700  0.75000000  1.0
  Er  Er7  1  0.66666700  0.33333300  0.25000000  1.0

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