RbPd2F5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8958 · Space group: Imma (#74)

Materials Project API

Basic Information

Formula

RbPd2F5

MP-ID

mp-8958

Elements

Sites

Density

5.0687

g/cm³

Volume

257.69

Å³

Cell a

7.2808

Cell b

7.2808

Cell c

7.2808

α Angle

128.77

β Angle

116.19

γ Angle

86.12

Space Group

Imma

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
14.20	6.2355	64.0	(0,1,-1)
14.20	6.2354	64.0	(1,0,0)
16.36	5.4176	25.4	(1,0,-1)
16.36	5.4175	25.4	(0,1,0)
16.67	5.3195	13.2	(1,1,-1)
23.11	3.8479	12.5	(1,-1,1)
24.78	3.5930	13.3	(1,1,-2)
24.78	3.5930	13.3	(0,2,-1)
24.78	3.5930	13.3	(2,0,-1)
24.78	3.5930	13.3	(1,1,0)
27.70	3.2208	90.9	(1,2,-2)
27.70	3.2208	90.9	(2,1,-1)
28.36	3.1474	1.9	(1,-1,-1)
28.45	3.1371	62.7	(0,1,-2)
28.45	3.1371	62.7	(1,-2,1)
28.45	3.1371	62.7	(2,-1,0)
28.45	3.1371	62.7	(1,0,1)
28.63	3.1177	90.9	(0,2,-2)
28.63	3.1177	90.9	(2,0,0)
28.90	3.0898	48.9	(2,1,-2)
28.90	3.0897	48.9	(1,2,-1)
31.85	2.8098	72.1	(1,0,-2)
31.85	2.8098	72.1	(2,-1,-1)
31.85	2.8097	72.1	(1,-2,0)

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Energy Properties

Formation Energy/atom

-1.88754

eV/atom

Energy/atom

-4.50168

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.2763

eV/atom

Volume/atom

16.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015520

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

67.954%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1553

smaller = more stable mixing

VEC

5.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.573

Family

F-rich Multi-Component

Matrix Element

F · 0.625

Related Tasks

Related computation task IDs (5)

aaadnnvn aaadrktx aaaetpjy aaafspbj aaafzyjp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8958

Reference Citation

The crystal structure and related material properties of RbPd2F5 were obtained from the Materials Project database (MP-ID: mp-8958, 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_RbPd2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28074916
_cell_length_b   7.28076699
_cell_length_c   7.28079161
_cell_angle_alpha   128.77426579
_cell_angle_beta   116.19227761
_cell_angle_gamma   86.12190144
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbPd2F5
_chemical_formula_sum   'Rb2 Pd4 F10'
_cell_volume   257.69307929
_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  0.64670641  0.39670588  0.24999980  1.0
  Rb  Rb1  1  0.35329404  0.60329415  0.74999993  1.0
  Pd  Pd2  1  0.00000024  -0.00000305  -0.00000280  1.0
  Pd  Pd3  1  0.50000010  -0.00000264  0.49999683  1.0
  Pd  Pd4  1  -0.00000039  0.50000057  0.00000069  1.0
  Pd  Pd5  1  0.00000082  0.00000110  0.50000108  1.0
  F  F6  1  0.95045220  0.61450525  0.80275987  1.0
  F  F7  1  0.04954720  0.85230816  0.66405335  1.0
  F  F8  1  0.68825447  0.38550108  0.83595195  1.0
  F  F9  1  0.31174580  0.14769553  0.69724418  1.0
  F  F10  1  0.04954758  0.38549570  0.19724099  1.0
  F  F11  1  0.95045242  0.14769248  0.33594694  1.0
  F  F12  1  0.34512627  0.09512570  0.25000021  1.0
  F  F13  1  0.65487357  0.90487333  0.74999874  1.0
  F  F14  1  0.68825442  0.85230734  0.30275972  1.0
  F  F15  1  0.31174486  0.61449941  0.16404853  1.0

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