Basic Information
Formula
CsRbP
MP-ID
mp-1009544
Elements
3
Sites
3
Density
2.8665
g/cm³
Volume
144.45
ų
Cell a
5.8894
Å
Cell b
5.8894
Å
Cell c
5.8894
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.45 | 4.8087 | 11.0 | (1,0,0) |
| 21.34 | 4.1645 | 66.7 | (1,1,0) |
| 30.35 | 2.9447 | 100.0 | (2,1,1) |
| 35.76 | 2.5113 | 5.8 | (2,1,0) |
| 37.40 | 2.4044 | 21.2 | (2,0,0) |
| 43.46 | 2.0822 | 18.1 | (2,2,0) |
| 47.59 | 1.9108 | 2.5 | (3,2,2) |
| 48.91 | 1.8624 | 29.3 | (3,2,1) |
| 53.93 | 1.7001 | 37.9 | (3,3,2) |
| 57.50 | 1.6029 | 1.9 | (3,2,0) |
| 63.15 | 1.4724 | 11.8 | (4,2,2) |
| 66.40 | 1.4078 | 1.9 | (4,3,2) |
| 67.47 | 1.3882 | 14.1 | (4,3,3) |
| 71.66 | 1.3169 | 16.3 | (4,3,1) |
| 75.75 | 1.2556 | 8.1 | (4,2,0) |
| 79.77 | 1.2022 | 4.1 | (4,0,0) |
| 82.75 | 1.1663 | 1.1 | (5,2,2) |
| 83.74 | 1.1550 | 6.3 | (3,1,-2) |
| 87.68 | 1.1130 | 19.9 | (5,4,3) |
Energy Properties
Formation Energy/atom
-0.00329
eV/atom
Energy/atom
-2.43796
eV/atom
Energy above Hull
0.2491
eV/atom
Uncorrected Energy
-2.4380
eV/atom
Volume/atom
48.15
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.0000
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006920
μB/ų
Elastic Properties
KVRH
10.753
GPa
GVRH
4.376
GPa
Young's Modulus E
11.560
GPa
Poisson Ratio ν
0.321
Pugh Ratio K/G
2.457
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.306
Lame λ
7.836
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cs · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
32.537%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6530
smaller = more stable mixing
VEC
2.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009544
Reference Citation
The crystal structure and related material properties of CsRbP were obtained from the Materials Project database (MP-ID: mp-1009544, 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_CsRbP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.88943440
_cell_length_b 5.88943440
_cell_length_c 5.88943440
_cell_angle_alpha 60.00000000
_cell_angle_beta 60.00000000
_cell_angle_gamma 60.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsRbP
_chemical_formula_sum 'Cs1 Rb1 P1'
_cell_volume 144.44608247
_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
Cs Cs0 1 0.75000000 0.75000000 0.75000000 1.0
Rb Rb1 1 0.25000000 0.25000000 0.25000000 1.0
P P2 1 0.00000000 0.00000000 0.00000000 1.0
