La4Y6Ru3Rh

高熵材料 HEA

MP-ID: mp-3295399 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

La4Y6Ru3Rh

MP-ID

mp-3295399

Elements

Sites

Density

6.3642

g/cm³

Volume

390.12

Å³

Cell a

6.6311

Cell b

7.1706

Cell c

8.9062

α Angle

96.07

β Angle

111.97

γ Angle

90.14

Space Group

Point Group

Crystal System

Triclinic

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
10.78	8.2046	19.7	(0,0,1)
18.64	4.7605	6.3	(1,-1,0)
18.67	4.7528	3.7	(1,1,-1)
19.44	4.5654	61.3	(1,-1,-1)
19.51	4.5507	56.0	(1,1,0)
21.66	4.1023	61.3	(0,0,2)
23.53	3.7807	4.1	(1,1,-2)
23.54	3.7800	3.8	(1,-1,1)
25.43	3.5020	10.5	(1,-1,-2)
25.51	3.4917	8.0	(1,1,1)
26.11	3.4135	3.3	(0,2,-1)
28.39	3.1439	13.4	(1,-2,0)
28.44	3.1382	11.4	(1,2,-1)
28.44	3.1378	29.1	(0,2,1)
29.02	3.0765	2.4	(2,0,-2)
29.07	3.0716	4.2	(2,0,0)
29.48	3.0295	15.7	(1,-2,-1)
29.56	3.0220	18.1	(1,2,0)
29.69	3.0090	79.0	(2,-1,-1)
29.75	3.0028	76.1	(2,1,-1)
30.36	2.9440	96.4	(1,0,-3)
30.42	2.9386	100.0	(1,0,2)
31.18	2.8684	52.0	(2,-1,0)
31.20	2.8670	55.4	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.39940

eV/atom

Energy/atom

-24.77587

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.7759

eV/atom

Volume/atom

27.87

Å³

c/a Ratio

1.3431

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0155

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.429

Element Family

4d-TM

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

0.5104

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.198%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4764

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.959

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8942

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295399

Reference Citation

The crystal structure and related material properties of La4Y6Ru3Rh were obtained from the Materials Project database (MP-ID: mp-3295399, 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_La4Y6Ru3Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.63111009
_cell_length_b   7.17057276
_cell_length_c   8.90624101
_cell_angle_alpha   96.06998629
_cell_angle_beta   111.97061992
_cell_angle_gamma   90.13975277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Y6Ru3Rh
_chemical_formula_sum   'La4 Y6 Ru3 Rh1'
_cell_volume   390.11948915
_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  0.97939997  0.90432829  0.19245231  1.0
  La  La1  1  0.78114471  0.60168461  0.80359525  1.0
  La  La2  1  0.02433800  0.10178769  0.80387081  1.0
  La  La3  1  0.22123748  0.39804846  0.19449084  1.0
  Y  Y4  1  0.63777757  0.81687018  0.43075799  1.0
  Y  Y5  1  0.21237091  0.68610761  0.57235039  1.0
  Y  Y6  1  0.36253169  0.18480216  0.57018066  1.0
  Y  Y7  1  0.79301300  0.31495039  0.43170871  1.0
  Y  Y8  1  0.42560493  0.75001614  0.99953843  1.0
  Y  Y9  1  0.57213382  0.24775275  0.99768069  1.0
  Ru  Ru10  1  0.61363907  0.91588992  0.77888773  1.0
  Ru  Ru11  1  0.16505036  0.41763647  0.77478603  1.0
  Ru  Ru12  1  0.38840807  0.08345138  0.22420756  1.0
  Rh  Rh13  1  0.82334942  0.57667295  0.22549361  1.0

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