La4PtRh2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295104 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

La4PtRh2

MP-ID

mp-3295104

Elements

Sites

Density

8.5797

g/cm³

Volume

370.25

Å³

Cell a

7.8364

Cell b

7.8286

Cell c

7.8398

α Angle

108.84

β Angle

109.81

γ Angle

109.75

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
13.81	6.4128	10.2	(0,0,1)
13.82	6.4059	2.2	(0,1,0)
13.89	6.3741	4.4	(1,0,0)
19.70	4.5062	3.6	(1,1,-1)
23.99	3.7100	3.6	(1,0,-2)
24.00	3.7078	4.4	(0,1,1)
24.02	3.7047	4.6	(1,-2,0)
24.13	3.6878	1.7	(0,1,-2)
24.14	3.6875	1.9	(1,0,1)
24.14	3.6862	5.2	(1,1,0)
24.16	3.6839	2.8	(1,-2,1)
24.16	3.6839	2.8	(0,2,-1)
27.82	3.2064	15.9	(0,0,2)
27.85	3.2030	15.7	(0,2,0)
28.00	3.1871	14.1	(2,0,0)
28.01	3.1857	16.5	(0,2,-2)
31.05	2.8806	62.1	(1,-1,-2)
31.07	2.8787	100.0	(1,-2,-1)
31.34	2.8541	93.5	(1,-1,2)
31.36	2.8523	57.6	(2,-2,1)
31.38	2.8504	90.1	(2,1,-1)
31.39	2.8496	90.0	(1,2,-2)
34.33	2.6120	3.8	(1,1,1)
37.02	2.4280	31.7	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.89670

eV/atom

Energy/atom

-32.14517

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.1452

eV/atom

Volume/atom

26.45

Å³

c/a Ratio

1.0004

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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

La · 0.571

Element Family

Lanthanide

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.2805

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.340%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5839

smaller = more stable mixing

VEC

5.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.678

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295104

Reference Citation

The crystal structure and related material properties of La4PtRh2 were obtained from the Materials Project database (MP-ID: mp-3295104, 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_La4PtRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.83635505
_cell_length_b   7.82857179
_cell_length_c   7.83977493
_cell_angle_alpha   108.83666784
_cell_angle_beta   109.81247694
_cell_angle_gamma   109.75490017
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4PtRh2
_chemical_formula_sum   'La8 Pt2 Rh4'
_cell_volume   370.25438602
_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
  La  La0  1  0.11141991  0.49536810  0.99211760  1.0
  La  La1  1  0.50730324  0.00570492  0.61355784  1.0
  La  La2  1  0.39490518  0.39513488  0.39567506  1.0
  La  La3  1  0.99458076  0.10764417  0.50153879  1.0
  La  La4  1  0.88858009  0.88394819  0.88069769  1.0
  La  La5  1  0.00541924  0.61306340  0.50695803  1.0
  La  La6  1  0.60509482  0.50022970  0.00076988  1.0
  La  La7  1  0.49269676  0.99840168  0.10625460  1.0
  Pt  Pt8  1  0.87744031  0.24790425  0.12595572  1.0
  Pt  Pt9  1  0.12255969  0.87046394  0.24851641  1.0
  Rh  Rh10  1  0.37818933  0.62967069  0.75300419  1.0
  Rh  Rh11  1  0.24604758  0.12351714  0.87309395  1.0
  Rh  Rh12  1  0.75395242  0.37746956  0.62704737  1.0
  Rh  Rh13  1  0.62181067  0.75148136  0.37481486  1.0

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