RbCa3
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-975404 · Space group: I4/mmm (#139)
Basic Information
Formula
RbCa3
MP-ID
mp-975404
Elements
2
Sites
4
Density
1.7206
g/cm³
Volume
198.53
ų
Cell a
7.1504
Å
Cell b
7.1504
Å
Cell c
7.1504
Å
α Angle
131.89
°
β Angle
131.89
°
γ Angle
70.40
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 15.16 | 5.8429 | 3.5 | (1,1,-1) |
| 17.00 | 5.2161 | 11.1 | (1,0,0) |
| 21.56 | 4.1217 | 3.3 | (0,0,1) |
| 26.46 | 3.3681 | 100.0 | (1,1,0) |
| 27.54 | 3.2387 | 3.7 | (2,1,-1) |
| 30.60 | 2.9215 | 16.9 | (2,2,-2) |
| 30.68 | 2.9145 | 33.7 | (1,-1,1) |
| 34.39 | 2.6081 | 2.1 | (2,0,0) |
| 35.28 | 2.5443 | 3.9 | (1,0,1) |
| 37.74 | 2.3835 | 1.6 | (2,2,-1) |
| 41.63 | 2.1693 | 1.3 | (3,2,-2) |
| 41.69 | 2.1664 | 2.5 | (2,1,0) |
| 43.88 | 2.0633 | 23.6 | (3,1,-1) |
| 43.93 | 2.0609 | 11.8 | (0,0,2) |
| 51.93 | 1.7609 | 13.9 | (3,3,-2) |
| 52.02 | 1.7579 | 27.7 | (2,0,1) |
| 52.59 | 1.7402 | 1.3 | (3,2,-1) |
| 54.49 | 1.6840 | 12.0 | (2,2,0) |
| 57.55 | 1.6014 | 1.0 | (1,0,2) |
| 63.71 | 1.4607 | 1.8 | (4,4,-4) |
| 63.88 | 1.4573 | 3.6 | (2,-2,2) |
| 70.32 | 1.3388 | 10.6 | (4,2,-1) |
| 70.40 | 1.3374 | 5.3 | (1,1,2) |
| 72.36 | 1.3059 | 4.9 | (5,3,-3) |
Energy Properties
Formation Energy/atom
0.21135
eV/atom
Energy/atom
-1.53798
eV/atom
Energy above Hull
0.2114
eV/atom
Uncorrected Energy
-1.5380
eV/atom
Volume/atom
49.63
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0532
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000270
μB/ų
Elastic Properties
KVRH
11.180
GPa
GVRH
5.022
GPa
Young's Modulus E
13.104
GPa
Poisson Ratio ν
0.305
Pugh Ratio K/G
2.226
Vickers Hardness Est.
0.000
GPa
Ductility
Brittle
Anisotropy
5.751
Lame λ
7.832
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 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
0.500
Family
Binary Alloy
Matrix Element
Ca · 0.750
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
5.7510
Homogeneous Poisson ν
0.3050
Debye Temperature
185.0
K
Sound Velocity
1,909.4
m/s
Homogeneity
0.3050
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-975404
Reference Citation
The crystal structure and related material properties of RbCa3 were obtained from the Materials Project database (MP-ID: mp-975404, 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_RbCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.15040553
_cell_length_b 7.15040553
_cell_length_c 7.15040553
_cell_angle_alpha 131.89158095
_cell_angle_beta 131.89158095
_cell_angle_gamma 70.40031697
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbCa3
_chemical_formula_sum 'Rb1 Ca3'
_cell_volume 198.52732387
_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 0.00000000 0.00000000 0.00000000 1.0
Ca Ca1 1 0.75000000 0.25000000 0.50000000 1.0
Ca Ca2 1 0.25000000 0.75000000 0.50000000 1.0
Ca Ca3 1 0.50000000 0.50000000 0.00000000 1.0
