RbAc3
Traditional Materials TRAMP-ID: mp-975195 · Space group: P6_3/mmc (#194)
Basic Information
Formula
RbAc3
MP-ID
mp-975195
Elements
2
Sites
8
Density
6.3316
g/cm³
Volume
402.03
ų
Cell a
8.3969
Å
Cell b
8.3969
Å
Cell c
6.5840
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 |
|---|---|---|---|
| 12.17 | 7.2720 | 8.3 | (1,0,-1,0) |
| 18.18 | 4.8807 | 4.0 | (1,0,-1,1) |
| 18.18 | 4.8807 | 2.0 | (1,-1,0,1) |
| 21.16 | 4.1985 | 3.9 | (2,-1,-1,0) |
| 24.48 | 3.6360 | 23.3 | (2,0,-2,0) |
| 27.09 | 3.2920 | 24.6 | (0,0,0,2) |
| 28.03 | 3.1829 | 100.0 | (2,0,-2,1) |
| 29.79 | 2.9990 | 2.2 | (1,0,-1,2) |
| 34.63 | 2.5906 | 2.4 | (2,-1,-1,2) |
| 35.39 | 2.5364 | 6.3 | (3,-1,-2,1) |
| 36.83 | 2.4404 | 16.4 | (2,0,-2,2) |
| 43.09 | 2.0992 | 6.9 | (2,2,-4,0) |
| 43.09 | 2.0992 | 13.8 | (4,-2,-2,0) |
| 48.45 | 1.8789 | 22.9 | (2,0,-2,3) |
| 50.18 | 1.8180 | 3.3 | (4,0,-4,0) |
| 51.64 | 1.7700 | 8.2 | (2,2,-4,2) |
| 51.64 | 1.7700 | 16.4 | (4,-2,-2,2) |
| 52.20 | 1.7524 | 11.7 | (4,0,-4,1) |
| 52.20 | 1.7524 | 5.9 | (4,-4,0,1) |
| 53.42 | 1.7150 | 2.1 | (3,-1,-2,3) |
| 55.05 | 1.6683 | 1.7 | (5,-2,-3,0) |
| 55.86 | 1.6460 | 3.4 | (0,0,0,4) |
| 57.95 | 1.5914 | 4.3 | (4,0,-4,2) |
| 61.88 | 1.4995 | 2.5 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
0.39463
eV/atom
Energy/atom
-2.94138
eV/atom
Energy above Hull
0.3946
eV/atom
Uncorrected Energy
-2.9414
eV/atom
Volume/atom
50.25
ų
c/a Ratio
0.7841
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
1.5889
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.003950
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ac · 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
Ac · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975195
Reference Citation
The crystal structure and related material properties of RbAc3 were obtained from the Materials Project database (MP-ID: mp-975195, 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_RbAc3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.39693523
_cell_length_b 8.39693523
_cell_length_c 6.58399100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999393
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAc3
_chemical_formula_sum 'Rb2 Ac6'
_cell_volume 402.03280615
_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 0.33333300 0.66666700 0.75000000 1.0
Rb Rb1 1 0.66666700 0.33333300 0.25000000 1.0
Ac Ac2 1 0.15929900 0.31859900 0.25000000 1.0
Ac Ac3 1 0.68140100 0.84070100 0.25000000 1.0
Ac Ac4 1 0.15929900 0.84070100 0.25000000 1.0
Ac Ac5 1 0.84070100 0.68140100 0.75000000 1.0
Ac Ac6 1 0.31859900 0.15929900 0.75000000 1.0
Ac Ac7 1 0.84070100 0.15929900 0.75000000 1.0
