Rb3Ca

Traditional Materials TRA

MP-ID: mp-975043 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Rb3Ca

MP-ID

mp-975043

Elements

Sites

Density

1.6651

g/cm³

Volume

295.67

Å³

Cell a

8.2423

Cell b

8.2423

Cell c

8.2423

α Angle

132.83

β Angle

132.83

γ Angle

68.93

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
13.03	6.7958	1.7	(1,1,-1)
14.93	5.9341	5.3	(1,0,-1)
19.03	4.6641	1.6	(1,-1,0)
23.13	3.8455	100.0	(2,0,-1)
23.83	3.7345	1.9	(2,1,-2)
26.23	3.3979	18.2	(2,2,-2)
27.04	3.2980	33.8	(1,-1,1)
30.12	2.9671	1.1	(2,0,-2)
31.02	2.8827	2.0	(2,-1,-1)
36.34	2.4720	1.3	(3,0,-2)
38.02	2.3666	26.6	(3,1,-3)
38.61	2.3320	12.7	(2,-2,0)
44.46	2.0376	16.8	(3,3,-4)
45.49	1.9940	31.3	(3,-1,-2)
47.27	1.9228	13.9	(4,0,-2)
53.97	1.6989	2.3	(4,4,-4)
55.75	1.6490	4.2	(2,-2,2)
60.32	1.5344	13.2	(5,1,-4)
61.15	1.5155	6.3	(4,-2,-1)
61.39	1.5103	6.3	(5,3,-5)
62.62	1.4835	5.9	(4,0,-4)
63.03	1.4749	5.8	(3,-3,1)
68.31	1.3732	4.5	(6,2,-4)
69.47	1.3530	8.6	(5,-1,-3)

Get direct link

Energy Properties

Formation Energy/atom

0.20066

eV/atom

Energy/atom

-1.03614

eV/atom

Energy above Hull

0.2007

eV/atom

Uncorrected Energy

-1.0361

eV/atom

Volume/atom

73.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1157

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000390

μB/Å³

Elastic Properties

K_VRH

4.327

GPa

G_VRH

1.545

GPa

Young's Modulus E

4.142

GPa

Poisson Ratio ν

0.340

Pugh Ratio K/G

2.801

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

8.557

Lame λ

3.297

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

0.588

Family

Binary Alloy

Matrix Element

Rb · 0.750

Related Tasks

Related computation task IDs (5)

aaadodrs aaadvtqr aaadzcjm aaaepdst aaafaytj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-975043

Reference Citation

The crystal structure and related material properties of Rb3Ca were obtained from the Materials Project database (MP-ID: mp-975043, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Rb3Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24232979
_cell_length_b   8.24232979
_cell_length_c   8.24232979
_cell_angle_alpha   132.82734953
_cell_angle_beta   132.82734953
_cell_angle_gamma   68.92541547
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3Ca
_chemical_formula_sum   'Rb3 Ca1'
_cell_volume   295.66554348
_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
  Ca  Ca3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link