Rb3P11
Traditional Materials TRAMP-ID: mp-673817 · Space group: R-3m (#166)
Basic Information
Formula
Rb3P11
MP-ID
mp-673817
Elements
2
Sites
28
Density
2.8445
g/cm³
Volume
697.17
ų
Cell a
4.1898
Å
Cell b
4.1898
Å
Cell c
49.7739
Å
α Angle
70.32
°
β Angle
70.32
°
γ Angle
60.00
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 1.93 | 45.8579 | 1.2 | (0,0,1) |
| 3.85 | 22.9289 | 17.1 | (0,0,2) |
| 5.78 | 15.2860 | 3.5 | (0,0,3) |
| 9.64 | 9.1716 | 3.0 | (0,0,5) |
| 13.52 | 6.5511 | 3.6 | (0,0,7) |
| 15.46 | 5.7322 | 2.5 | (0,0,8) |
| 17.40 | 5.0953 | 4.2 | (0,0,9) |
| 19.36 | 4.5858 | 5.6 | (0,0,10) |
| 21.31 | 4.1689 | 1.0 | (0,0,11) |
| 24.54 | 3.6272 | 1.5 | (1,0,3) |
| 24.57 | 3.6235 | 5.1 | (1,0,2) |
| 24.75 | 3.5974 | 4.5 | (1,0,1) |
| 24.95 | 3.5682 | 4.3 | (1,0,5) |
| 24.95 | 3.5682 | 2.2 | (0,1,5) |
| 25.08 | 3.5503 | 25.9 | (1,0,0) |
| 25.25 | 3.5275 | 30.7 | (0,0,13) |
| 25.39 | 3.5085 | 44.1 | (1,0,6) |
| 25.56 | 3.4848 | 9.5 | (1,0,-1) |
| 25.96 | 3.4324 | 14.7 | (1,0,7) |
| 26.18 | 3.4039 | 5.4 | (1,0,-2) |
| 26.67 | 3.3430 | 58.8 | (1,0,8) |
| 26.93 | 3.3109 | 8.2 | (1,0,-3) |
| 26.93 | 3.3109 | 16.4 | (1,1,11) |
| 27.23 | 3.2756 | 2.2 | (0,0,14) |
Energy Properties
Formation Energy/atom
0.25739
eV/atom
Energy/atom
-4.20774
eV/atom
Energy above Hull
0.5747
eV/atom
Uncorrected Energy
-4.2077
eV/atom
Volume/atom
24.90
ų
c/a Ratio
11.8797
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0455
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
P · 0.786
Element Family
N/A
Solute Fraction
0.214
Interstitial Fraction
0.786
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.443
Family
Binary Alloy
Matrix Element
P · 0.786
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-673817
Reference Citation
The crystal structure and related material properties of Rb3P11 were obtained from the Materials Project database (MP-ID: mp-673817, 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_Rb3P11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18983204
_cell_length_b 4.18983150
_cell_length_c 49.77394297
_cell_angle_alpha 70.32351269
_cell_angle_beta 70.32351718
_cell_angle_gamma 60.00000048
_symmetry_Int_Tables_number 1
_chemical_formula_structural Rb3P11
_chemical_formula_sum 'Rb6 P22'
_cell_volume 697.16856993
_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 0.10240100 0.10240100 0.21160000 1.0
Rb Rb1 1 0.99059500 0.99059500 0.37852700 1.0
Rb Rb2 1 0.94797900 0.94797900 0.51950800 1.0
Rb Rb3 1 0.05202100 0.05202100 0.60549200 1.0
Rb Rb4 1 0.00940400 0.00940400 0.74647300 1.0
Rb Rb5 1 0.89759900 0.89759900 0.91340000 1.0
P P6 1 0.23976700 0.23976700 0.03508700 1.0
P P7 1 0.43474000 0.43474000 0.08697200 1.0
P P8 1 0.76023300 0.76023300 0.08991300 1.0
P P9 1 0.62867600 0.62867600 0.13924600 1.0
P P10 1 0.27588200 0.27588200 0.27154400 1.0
P P11 1 0.93230700 0.93230700 0.15038500 1.0
P P12 1 0.59352600 0.59352600 0.27742800 1.0
P P13 1 0.46447900 0.46447900 0.32582000 1.0
P P14 1 0.83559700 0.83559700 0.31165100 1.0
P P15 1 0.52839200 0.52839200 0.42685300 1.0
P P16 1 0.40278500 0.40278500 0.47395600 1.0
P P17 1 0.79375100 0.79375100 0.45234400 1.0
P P18 1 0.20624900 0.20624900 0.67265600 1.0
P P19 1 0.59721500 0.59721500 0.65104400 1.0
P P20 1 0.47160800 0.47160800 0.69814700 1.0
P P21 1 0.16440300 0.16440300 0.81334900 1.0
P P22 1 0.53552100 0.53552100 0.79918000 1.0
P P23 1 0.40647400 0.40647400 0.84757200 1.0
P P24 1 0.06769300 0.06769300 0.97461500 1.0
P P25 1 0.72411800 0.72411800 0.85345600 1.0
P P26 1 0.37132400 0.37132400 0.98575400 1.0
P P27 1 0.56526000 0.56526000 0.03802800 1.0
