Rb3Ac
Traditional Materials TRAMP-ID: mp-974658 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Rb3Ac
MP-ID
mp-974658
Elements
2
Sites
8
Density
2.7720
g/cm³
Volume
579.16
ų
Cell a
9.3077
Å
Cell b
9.3077
Å
Cell c
7.7194
Å
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
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.98 | 8.0607 | 9.4 | (1,0,-1,0) |
| 15.90 | 5.5752 | 19.2 | (1,0,-1,1) |
| 19.07 | 4.6538 | 9.3 | (2,-1,-1,0) |
| 22.05 | 4.0303 | 22.4 | (2,0,-2,0) |
| 23.04 | 3.8597 | 27.0 | (0,0,0,2) |
| 24.92 | 3.5727 | 100.0 | (2,0,-2,1) |
| 25.59 | 3.4812 | 2.9 | (1,0,-1,2) |
| 29.31 | 3.0467 | 1.0 | (3,-1,-2,0) |
| 30.08 | 2.9709 | 6.3 | (2,-1,-1,2) |
| 31.57 | 2.8339 | 9.6 | (3,-1,-2,1) |
| 32.11 | 2.7876 | 17.4 | (2,0,-2,2) |
| 33.35 | 2.6869 | 2.4 | (3,0,-3,0) |
| 36.66 | 2.4513 | 2.7 | (1,0,-1,3) |
| 37.61 | 2.3914 | 1.1 | (3,-1,-2,2) |
| 38.70 | 2.3269 | 20.9 | (4,-2,-2,0) |
| 40.93 | 2.2052 | 1.9 | (3,0,-3,2) |
| 41.64 | 2.1688 | 25.5 | (2,0,-2,3) |
| 42.08 | 2.1474 | 3.8 | (4,-1,-3,1) |
| 44.98 | 2.0152 | 3.4 | (4,0,-4,0) |
| 45.52 | 1.9928 | 26.2 | (4,-2,-2,2) |
| 46.18 | 1.9658 | 3.6 | (3,-1,-2,3) |
| 46.58 | 1.9498 | 18.4 | (4,0,-4,1) |
| 46.97 | 1.9345 | 1.2 | (4,-1,-3,2) |
| 47.09 | 1.9299 | 4.0 | (0,0,0,4) |
Energy Properties
Formation Energy/atom
0.47759
eV/atom
Energy/atom
-1.28810
eV/atom
Energy above Hull
0.4776
eV/atom
Uncorrected Energy
-1.2881
eV/atom
Volume/atom
72.39
ų
c/a Ratio
0.8294
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.3057
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.002250
μB/ų
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
A
Score
0.441
Family
Binary Alloy
Matrix Element
Rb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974658
Reference Citation
The crystal structure and related material properties of Rb3Ac were obtained from the Materials Project database (MP-ID: mp-974658, 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 9.30766582
_cell_length_b 9.30766582
_cell_length_c 7.71944000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999873
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Ac
_chemical_formula_sum 'Rb6 Ac2'
_cell_volume 579.15925070
_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 0.17048700 0.34097400 0.25000000 1.0
Rb Rb1 1 0.65902600 0.82951300 0.25000000 1.0
Rb Rb2 1 0.17048700 0.82951300 0.25000000 1.0
Rb Rb3 1 0.82951300 0.65902600 0.75000000 1.0
Rb Rb4 1 0.34097400 0.17048700 0.75000000 1.0
Rb Rb5 1 0.82951300 0.17048700 0.75000000 1.0
Ac Ac6 1 0.33333300 0.66666700 0.75000000 1.0
Ac Ac7 1 0.66666700 0.33333300 0.25000000 1.0
