RbPdCl3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-998173 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

RbPdCl3

MP-ID

mp-998173

Elements

Sites

Density

4.0891

g/cm³

Volume

121.12

Å³

Cell a

4.9477

Cell b

4.9477

Cell c

4.9477

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
17.93	4.9477	17.5	(1,0,0)
25.46	3.4985	100.0	(1,1,0)
31.31	2.8565	11.9	(1,1,1)
36.31	2.4738	70.8	(2,0,0)
40.78	2.2127	7.2	(2,1,0)
44.87	2.0199	44.1	(2,1,1)
52.30	1.7493	46.4	(2,2,0)
55.74	1.6492	3.3	(2,2,1)
59.04	1.5646	19.6	(3,1,0)
62.23	1.4918	3.5	(3,1,1)
65.33	1.4283	15.4	(2,2,2)
68.36	1.3722	1.4	(3,2,0)
71.32	1.3223	22.3	(3,2,1)
77.11	1.2369	7.1	(4,0,0)
79.95	1.2000	1.7	(3,2,2)
82.76	1.1662	11.2	(4,1,1)
85.56	1.1351	1.5	(3,3,1)
88.35	1.1063	20.9	(4,2,0)

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Energy Properties

Formation Energy/atom

-1.43717

eV/atom

Energy/atom

-3.77837

eV/atom

Energy above Hull

0.0433

eV/atom

Uncorrected Energy

-12.3238

eV/atom

Volume/atom

24.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.915%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9186

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoonm aaadtrpz aaaepbdr aaafbnat aaagjdhi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-998173

Reference Citation

The crystal structure and related material properties of RbPdCl3 were obtained from the Materials Project database (MP-ID: mp-998173, 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_RbPdCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94767089
_cell_length_b   4.94767089
_cell_length_c   4.94767089
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   RbPdCl3
_chemical_formula_sum   'Rb1 Pd1 Cl3'
_cell_volume   121.11624849
_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  0.00000000  -0.00000000  0.00000000  1.0
  Pd  Pd1  1  0.50000000  0.50000000  0.50000000  1.0
  Cl  Cl2  1  0.00000000  0.50000000  0.50000000  1.0
  Cl  Cl3  1  0.50000000  -0.00000000  0.50000000  1.0
  Cl  Cl4  1  0.50000000  0.50000000  0.00000000  1.0

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