RbNi9P5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294309 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

RbNi9P5

MP-ID

mp-3294309

Elements

Sites

Density

6.5165

g/cm³

Volume

391.70

Å³

Cell a

6.4744

Cell b

6.4744

Cell c

10.7901

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

Stability

Yes

Packing Fraction

0.7405

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
15.81	5.6070	49.6	(1,0,-1,0)
16.43	5.3950	12.0	(0,0,0,2)
22.88	3.8876	8.4	(1,0,-1,2)
29.51	3.0274	33.5	(1,0,-1,3)
31.92	2.8035	61.3	(2,0,-2,0)
32.25	2.7758	44.4	(1,1,-2,2)
32.25	2.7758	22.2	(2,-1,-1,2)
33.01	2.7134	3.0	(2,0,-2,1)
36.11	2.4877	100.0	(2,0,-2,2)
36.98	2.4308	58.1	(1,0,-1,4)
40.81	2.2111	8.7	(2,0,-2,3)
42.66	2.1193	7.3	(3,-1,-2,0)
43.52	2.0795	23.1	(3,-1,-2,1)
43.68	2.0723	7.0	(2,-1,-1,4)
45.01	2.0140	15.2	(1,0,-1,5)
46.01	1.9725	11.9	(3,-1,-2,2)
46.73	1.9438	75.4	(2,0,-2,4)
48.72	1.8690	6.8	(3,0,-3,0)
49.49	1.8416	58.1	(3,0,-3,1)
49.95	1.8259	67.3	(3,-1,-2,3)
50.77	1.7984	19.7	(0,0,0,6)
51.77	1.7660	23.0	(3,0,-3,2)
53.51	1.7124	17.5	(1,0,-1,6)
55.11	1.6665	81.8	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-0.54388

eV/atom

Energy/atom

-11.66232

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.6623

eV/atom

Volume/atom

13.06

Å³

c/a Ratio

1.6666

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8532

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0938

J/mol·K

Ω Parameter

0.3439

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.397%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3239

smaller = more stable mixing

VEC

7.733

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7766

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.758

Family

Ni-based Alloy

Matrix Element

Ni · 0.600

Related Tasks

Related computation task IDs (1)

aaahflgf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294309

Reference Citation

The crystal structure and related material properties of RbNi9P5 were obtained from the Materials Project database (MP-ID: mp-3294309, 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…

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Raw CIF Data

# generated using pymatgen
data_RbNi9P5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.47441064
_cell_length_b   6.47441068
_cell_length_c   10.79007841
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999979
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbNi9P5
_chemical_formula_sum   'Rb2 Ni18 P10'
_cell_volume   391.70193651
_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  0.00000000  0.00000000  0.00000000  1.0
  Rb  Rb1  1  0.00000000  0.00000000  0.50000000  1.0
  Ni  Ni2  1  0.53624353  0.07248706  0.10836032  1.0
  Ni  Ni3  1  0.46375647  0.53624353  0.60836032  1.0
  Ni  Ni4  1  0.07248706  0.53624353  0.60836032  1.0
  Ni  Ni5  1  0.92751294  0.46375647  0.10836032  1.0
  Ni  Ni6  1  0.53624353  0.46375647  0.10836032  1.0
  Ni  Ni7  1  0.46375647  0.92751294  0.89163968  1.0
  Ni  Ni8  1  0.46375647  0.53624353  0.89163968  1.0
  Ni  Ni9  1  0.46375647  0.92751294  0.60836032  1.0
  Ni  Ni10  1  0.07248706  0.53624353  0.89163968  1.0
  Ni  Ni11  1  0.92751294  0.46375647  0.39163968  1.0
  Ni  Ni12  1  0.53624353  0.07248706  0.39163968  1.0
  Ni  Ni13  1  0.53624353  0.46375647  0.39163968  1.0
  Ni  Ni14  1  0.20398053  0.40796105  0.25000000  1.0
  Ni  Ni15  1  0.79601947  0.20398053  0.75000000  1.0
  Ni  Ni16  1  0.40796105  0.20398053  0.75000000  1.0
  Ni  Ni17  1  0.59203895  0.79601947  0.25000000  1.0
  Ni  Ni18  1  0.20398053  0.79601947  0.25000000  1.0
  Ni  Ni19  1  0.79601947  0.59203895  0.75000000  1.0
  P  P20  1  0.82565153  0.65130306  0.25000000  1.0
  P  P21  1  0.17434847  0.82565153  0.75000000  1.0
  P  P22  1  0.65130306  0.82565153  0.75000000  1.0
  P  P23  1  0.34869694  0.17434847  0.25000000  1.0
  P  P24  1  0.82565153  0.17434847  0.25000000  1.0
  P  P25  1  0.17434847  0.34869694  0.75000000  1.0
  P  P26  1  0.33333300  0.66666700  0.06148832  1.0
  P  P27  1  0.66666700  0.33333300  0.56148832  1.0
  P  P28  1  0.66666700  0.33333300  0.93851168  1.0
  P  P29  1  0.33333300  0.66666700  0.43851168  1.0

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