La4Lu6Ru3Rh

高熵材料 HEA

MP-ID: mp-3293865 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La4Lu6Ru3Rh

MP-ID

mp-3293865

Elements

Sites

Density

9.1000

g/cm³

Volume

367.06

Å³

Cell a

6.5088

Cell b

7.1065

Cell c

8.6364

α Angle

96.48

β Angle

112.20

γ Angle

90.16

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

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
11.15	7.9356	1.8	(0,0,1)
14.70	6.0250	20.7	(1,0,-1)
14.72	6.0191	22.7	(1,0,0)
18.90	4.6943	1.3	(1,-1,0)
18.95	4.6837	2.0	(1,1,-1)
19.80	4.4846	19.0	(1,-1,-1)
19.86	4.4705	17.4	(1,1,0)
25.26	3.5262	21.1	(0,2,0)
26.11	3.4135	9.8	(1,-1,-2)
26.17	3.4051	7.5	(1,1,1)
26.36	3.3805	3.0	(0,2,-1)
27.41	3.2544	2.7	(2,0,-1)
28.70	3.1104	39.6	(1,-2,0)
28.77	3.1034	37.4	(1,2,-1)
28.95	3.0847	27.2	(0,2,1)
29.65	3.0125	2.2	(2,0,-2)
29.68	3.0095	3.1	(2,0,0)
29.92	2.9867	8.2	(1,-2,-1)
30.00	2.9790	9.8	(1,2,0)
30.21	2.9583	95.3	(2,-1,-1)
30.28	2.9516	94.4	(2,1,-1)
31.34	2.8546	97.8	(1,0,-3)
31.37	2.8515	100.0	(1,0,2)
31.74	2.8188	25.6	(2,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.46071

eV/atom

Energy/atom

-32.45129

eV/atom

Energy above Hull

0.0003

eV/atom

Uncorrected Energy

-32.4513

eV/atom

Volume/atom

26.22

Å³

c/a Ratio

1.3269

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0362

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.429

Element Family

Lanthanide

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3065

J/mol·K

Ω Parameter

2.0412

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.985%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4656

smaller = more stable mixing

VEC

4.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.514

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkpd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293865

Reference Citation

The crystal structure and related material properties of La4Lu6Ru3Rh were obtained from the Materials Project database (MP-ID: mp-3293865, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_La4Lu6Ru3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.50881355
_cell_length_b   7.10651828
_cell_length_c   8.63636408
_cell_angle_alpha   96.47985106
_cell_angle_beta   112.19699272
_cell_angle_gamma   90.16244138
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Lu6Ru3Rh
_chemical_formula_sum   'La4 Lu6 Ru3 Rh1'
_cell_volume   367.05806930
_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  0.52904177  0.09485278  0.79919716  1.0
  La  La1  1  0.47414336  0.91102489  0.19705656  1.0
  La  La2  1  0.72935864  0.40449326  0.19910632  1.0
  La  La3  1  0.27210943  0.59521536  0.79976393  1.0
  Lu  Lu4  1  0.30152245  0.31386329  0.43196403  1.0
  Lu  Lu5  1  0.70426474  0.68702994  0.57178666  1.0
  Lu  Lu6  1  0.87082219  0.18582242  0.57024987  1.0
  Lu  Lu7  1  0.12998544  0.81616359  0.43085014  1.0
  Lu  Lu8  1  0.07518598  0.24732641  0.99764225  1.0
  Lu  Lu9  1  0.92112918  0.75048483  0.99937406  1.0
  Ru  Ru10  1  0.67718475  0.41841117  0.77249902  1.0
  Ru  Ru11  1  0.09953952  0.91669762  0.77573588  1.0
  Ru  Ru12  1  0.90501367  0.08307768  0.22726037  1.0
  Rh  Rh13  1  0.31069888  0.57553575  0.22751176  1.0

Get direct link