Rb3Ac

Traditional Materials TRA

MP-ID: mp-975055 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Rb3Ac

MP-ID

mp-975055

Elements

Sites

Density

2.7988

g/cm³

Volume

286.80

Å³

Cell a

8.4236

Cell b

8.4236

Cell c

8.4236

α Angle

135.77

β Angle

135.77

γ Angle

64.33

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
12.41	7.1306	7.6	(1,1,-1)
15.29	5.7949	19.4	(1,0,0)
19.80	4.4845	5.5	(0,0,1)
23.39	3.8038	7.4	(2,1,-1)
23.43	3.7962	100.0	(1,1,0)
24.98	3.5653	21.4	(2,2,-2)
28.14	3.1710	31.7	(1,-1,1)
30.86	2.8974	3.8	(2,0,0)
32.07	2.7908	3.4	(2,2,-1)
32.18	2.7818	6.8	(1,0,1)
34.48	2.6013	2.9	(3,2,-2)
36.90	2.4357	4.8	(2,1,0)
37.97	2.3694	28.5	(3,1,-1)
40.22	2.2422	12.1	(0,0,2)
42.25	2.1390	1.7	(1,1,1)
43.07	2.1001	20.0	(3,3,-2)
43.27	2.0912	1.6	(2,-1,1)
45.08	2.0112	2.9	(3,2,-1)
45.21	2.0055	1.4	(1,-1,2)
46.84	1.9397	1.3	(4,3,-3)
47.04	1.9316	1.3	(3,0,0)
47.07	1.9306	30.9	(2,0,1)
47.83	1.9019	1.2	(4,2,-2)
47.93	1.8981	14.6	(2,2,0)

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Energy Properties

Formation Energy/atom

0.48329

eV/atom

Energy/atom

-1.28241

eV/atom

Energy above Hull

0.4833

eV/atom

Uncorrected Energy

-1.2824

eV/atom

Volume/atom

71.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1918

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000670

μB/Å³

Elastic Properties

K_VRH

5.073

GPa

G_VRH

8.733

GPa

Young's Modulus E

16.647

GPa

Poisson Ratio ν

-0.047

Pugh Ratio K/G

0.581

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-3.884

Lame λ

-0.749

GPa

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 (5)

aaadedrz aaadohqa aaadvqpi aaaeqcrk aaafaysl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975055

Reference Citation

The crystal structure and related material properties of Rb3Ac were obtained from the Materials Project database (MP-ID: mp-975055, 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_Rb3Ac
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42356414
_cell_length_b   8.42356414
_cell_length_c   8.42356414
_cell_angle_alpha   135.77278055
_cell_angle_beta   135.77278055
_cell_angle_gamma   64.33181629
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3Ac
_chemical_formula_sum   'Rb3 Ac1'
_cell_volume   286.80143564
_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
  Ac  Ac3  1  0.00000000  0.00000000  0.00000000  1.0

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