Rb3Ca
Traditional Materials TRAMP-ID: mp-974635 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Rb3Ca
MP-ID
mp-974635
Elements
2
Sites
8
Density
1.6596
g/cm³
Volume
593.29
ų
Cell a
9.4494
Å
Cell b
9.4494
Å
Cell c
7.6723
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 |
|---|---|---|---|
| 15.83 | 5.5971 | 7.4 | (1,0,-1,1) |
| 18.78 | 4.7247 | 2.4 | (2,-1,-1,0) |
| 21.72 | 4.0917 | 22.8 | (2,0,-2,0) |
| 23.19 | 3.8362 | 26.1 | (0,0,0,2) |
| 24.66 | 3.6104 | 100.0 | (2,0,-2,1) |
| 28.87 | 3.0931 | 1.7 | (3,-1,-2,0) |
| 30.01 | 2.9781 | 1.6 | (2,-1,-1,2) |
| 31.18 | 2.8687 | 1.1 | (3,-1,-2,1) |
| 31.98 | 2.7986 | 16.9 | (2,0,-2,2) |
| 37.35 | 2.4079 | 1.7 | (3,-1,-2,2) |
| 38.09 | 2.3624 | 20.4 | (4,-2,-2,0) |
| 41.65 | 2.1687 | 23.9 | (2,0,-2,3) |
| 44.27 | 2.0459 | 3.2 | (4,0,-4,0) |
| 45.07 | 2.0115 | 24.8 | (4,-2,-2,2) |
| 45.91 | 1.9768 | 17.5 | (4,0,-4,1) |
| 47.40 | 1.9181 | 3.6 | (0,0,0,4) |
| 50.02 | 1.8236 | 1.1 | (5,-2,-3,1) |
| 50.56 | 1.8052 | 4.3 | (4,0,-4,2) |
| 52.71 | 1.7367 | 3.9 | (2,0,-2,4) |
| 57.71 | 1.5976 | 8.7 | (4,0,-4,3) |
| 59.80 | 1.5465 | 2.5 | (6,-2,-4,0) |
| 61.13 | 1.5160 | 14.2 | (6,-2,-4,1) |
| 62.36 | 1.4891 | 9.2 | (4,-2,-2,4) |
| 64.90 | 1.4368 | 6.2 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
0.18661
eV/atom
Energy/atom
-1.05019
eV/atom
Energy above Hull
0.1866
eV/atom
Uncorrected Energy
-1.0502
eV/atom
Volume/atom
74.16
ų
c/a Ratio
0.8119
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0048
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
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
0.597
Family
Binary Alloy
Matrix Element
Rb · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974635
Reference Citation
The crystal structure and related material properties of Rb3Ca were obtained from the Materials Project database (MP-ID: mp-974635, 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_Rb3Ca
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.44943855
_cell_length_b 9.44943855
_cell_length_c 7.67229000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000388
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3Ca
_chemical_formula_sum 'Rb6 Ca2'
_cell_volume 593.29082950
_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 0.17184700 0.34369400 0.25000000 1.0
Rb Rb1 1 0.65630600 0.82815300 0.25000000 1.0
Rb Rb2 1 0.17184700 0.82815300 0.25000000 1.0
Rb Rb3 1 0.82815300 0.65630600 0.75000000 1.0
Rb Rb4 1 0.34369400 0.17184700 0.75000000 1.0
Rb Rb5 1 0.82815300 0.17184700 0.75000000 1.0
Ca Ca6 1 0.33333300 0.66666700 0.75000000 1.0
Ca Ca7 1 0.66666700 0.33333300 0.25000000 1.0
