Li3As4PdRh4

高熵材料 HEA

MP-ID: mp-3295659 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li3As4PdRh4

MP-ID

mp-3295659

Elements

Sites

Density

7.6512

g/cm³

Volume

181.99

Å³

Cell a

3.9273

Cell b

6.5499

Cell c

7.0768

α Angle

88.68

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
12.51	7.0749	38.1	(0,0,1)
13.52	6.5482	31.7	(0,1,0)
18.25	4.8617	84.4	(0,1,1)
18.67	4.7516	65.4	(0,1,-1)
22.64	3.9273	9.0	(1,0,0)
25.17	3.5375	49.9	(0,0,2)
25.95	3.4337	87.5	(1,0,1)
26.46	3.3680	11.3	(1,1,0)
27.24	3.2741	41.9	(0,2,0)
28.40	3.1427	3.3	(0,1,2)
28.96	3.0829	9.5	(0,1,-2)
29.51	3.0271	24.9	(1,1,-1)
29.80	2.9977	8.6	(0,2,1)
34.11	2.6284	7.7	(1,0,2)
35.70	2.5148	75.8	(1,2,0)
36.62	2.4538	45.7	(1,1,2)
36.98	2.4309	9.1	(0,2,2)
37.07	2.4250	60.8	(1,1,-2)
37.75	2.3829	58.4	(1,2,1)
37.87	2.3758	2.8	(0,2,-2)
38.16	2.3583	1.7	(0,0,3)
38.19	2.3565	48.5	(1,2,-1)
40.35	2.2352	8.1	(0,1,3)
40.97	2.2027	7.8	(0,1,-3)

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Energy Properties

Formation Energy/atom

-0.68110

eV/atom

Energy/atom

-16.13907

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1391

eV/atom

Volume/atom

15.17

Å³

c/a Ratio

1.8020

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

As · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

0.4489

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.669%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5414

smaller = more stable mixing

VEC

5.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.749

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfngd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295659

Reference Citation

The crystal structure and related material properties of Li3As4PdRh4 were obtained from the Materials Project database (MP-ID: mp-3295659, 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_Li3As4PdRh4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92726302
_cell_length_b   6.54993789
_cell_length_c   7.07680981
_cell_angle_alpha   88.68407757
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3As4PdRh4
_chemical_formula_sum   'Li3 As4 Pd1 Rh4'
_cell_volume   181.99109610
_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
  Li  Li0  1  0.25000000  0.01752971  0.32468052  1.0
  Li  Li1  1  0.25000000  0.52569400  0.16856538  1.0
  Li  Li2  1  0.75000000  0.97265897  0.66894998  1.0
  As  As3  1  0.25000000  0.27147817  0.61974056  1.0
  As  As4  1  0.25000000  0.77664195  0.87653847  1.0
  As  As5  1  0.75000000  0.72568326  0.37735497  1.0
  As  As6  1  0.75000000  0.22925771  0.12647727  1.0
  Pd  Pd7  1  0.75000000  0.46986284  0.83702484  1.0
  Rh  Rh8  1  0.25000000  0.15118031  0.94189439  1.0
  Rh  Rh9  1  0.25000000  0.64068234  0.56565588  1.0
  Rh  Rh10  1  0.75000000  0.86197029  0.05292984  1.0
  Rh  Rh11  1  0.75000000  0.35736245  0.44018690  1.0

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