La4As4Pd3Rh

High-Entropy Materials HEA

MP-ID: mp-3293978 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

La4As4Pd3Rh

MP-ID

mp-3293978

Elements

Sites

Density

7.9152

g/cm³

Volume

268.00

Å³

Cell a

4.3703

Cell b

7.5495

Cell c

8.1230

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

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
21.88	4.0615	6.5	(0,0,2)
23.52	3.7822	8.2	(1,1,0)
23.57	3.7747	3.9	(0,2,0)
25.99	3.4288	2.4	(1,1,-1)
25.99	3.4287	2.5	(1,1,1)
26.03	3.4232	1.1	(0,2,-1)
26.03	3.4231	1.1	(0,2,1)
32.34	2.7679	100.0	(1,1,-2)
32.34	2.7679	99.9	(1,1,2)
32.38	2.7650	50.2	(0,2,-2)
32.38	2.7649	50.3	(0,2,2)
41.32	2.1851	50.3	(2,0,0)
41.40	2.1808	99.5	(1,3,0)
44.62	2.0308	40.1	(0,0,4)
47.23	1.9243	1.5	(2,0,2)
47.31	1.9214	1.5	(1,3,-2)
47.31	1.9213	1.5	(1,3,2)
48.12	1.8911	1.2	(2,2,0)
51.05	1.7892	1.0	(1,1,-4)
51.05	1.7892	1.1	(1,1,4)
53.45	1.7144	24.0	(2,2,-2)
53.45	1.7144	24.0	(2,2,2)
53.54	1.7116	11.6	(0,4,-2)
53.54	1.7116	11.6	(0,4,2)

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Energy Properties

Formation Energy/atom

-1.37954

eV/atom

Energy/atom

-23.94844

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9484

eV/atom

Volume/atom

22.33

Å³

c/a Ratio

1.8587

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

La · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.5608

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.752%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5192

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.777

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfktm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293978

Reference Citation

The crystal structure and related material properties of La4As4Pd3Rh were obtained from the Materials Project database (MP-ID: mp-3293978, 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_La4As4Pd3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.37024667
_cell_length_b   7.54945188
_cell_length_c   8.12302727
_cell_angle_alpha   90.00241795
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4As4Pd3Rh
_chemical_formula_sum   'La4 As4 Pd3 Rh1'
_cell_volume   268.00277008
_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
  La  La0  1  0.25000200  0.24553735  0.00211913  1.0
  La  La1  1  0.75000000  0.75462287  0.49607300  1.0
  La  La2  1  0.25000200  0.24435611  0.49762198  1.0
  La  La3  1  0.75000000  0.75376862  0.00409775  1.0
  As  As4  1  0.75000000  0.08093235  0.24917718  1.0
  As  As5  1  0.25000200  0.58699355  0.25077841  1.0
  As  As6  1  0.75000000  0.41724483  0.74957195  1.0
  As  As7  1  0.25000200  0.91605458  0.75044599  1.0
  Pd  Pd8  1  0.75000000  0.41663959  0.25029001  1.0
  Pd  Pd9  1  0.25000200  0.58208511  0.74974885  1.0
  Pd  Pd10  1  0.75000000  0.08301461  0.75025344  1.0
  Rh  Rh11  1  0.25000200  0.91874843  0.24981530  1.0

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