LiLu19(Cd3Ru)2

高熵材料 HEA

MP-ID: mp-3295604 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

LiLu19(Cd3Ru)2

MP-ID

mp-3295604

Elements

Sites

Density

9.9143

g/cm³

Volume

704.78

Å³

Cell a

9.2450

Cell b

9.2450

Cell c

9.5217

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
11.05	8.0064	3.2	(1,0,-1,0)
14.45	6.1279	5.2	(1,0,-1,1)
21.37	4.1584	2.2	(2,-1,-1,1)
24.12	3.6903	1.0	(2,-2,0,1)
29.15	3.0640	18.8	(2,0,-2,2)
29.15	3.0640	9.4	(0,2,-2,2)
29.52	3.0261	13.6	(3,-1,-2,0)
29.52	3.0261	2.7	(1,-3,2,0)
30.29	2.9505	11.6	(1,0,-1,3)
30.29	2.9505	23.2	(1,-1,0,3)
31.01	2.8840	4.3	(3,-1,-2,1)
31.01	2.8840	4.3	(2,-3,1,1)
33.58	2.6688	20.7	(3,0,-3,0)
34.91	2.5698	50.4	(3,0,-3,1)
34.91	2.5698	25.2	(0,3,-3,1)
35.14	2.5539	100.0	(3,-1,-2,2)
36.12	2.4871	14.8	(2,0,-2,3)
36.12	2.4871	29.5	(2,-2,0,3)
37.79	2.3804	12.9	(0,0,0,4)
38.97	2.3112	8.4	(4,-2,-2,0)
38.97	2.3112	4.2	(2,-4,2,0)
41.22	2.1902	6.9	(3,-1,-2,3)
41.77	2.1625	1.4	(4,-3,-1,1)
44.27	2.0460	3.9	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.32678

eV/atom

Energy/atom

-32.37619

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.3762

eV/atom

Volume/atom

25.17

Å³

c/a Ratio

1.0299

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

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

Lu · 0.679

Element Family

Lanthanide

Solute Fraction

0.321

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9007

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4887

J/mol·K

Ω Parameter

9.3426

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.151%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2850

smaller = more stable mixing

VEC

4.536

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.311

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6497

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnea

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295604

Reference Citation

The crystal structure and related material properties of LiLu19(Cd3Ru)2 were obtained from the Materials Project database (MP-ID: mp-3295604, 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_LiLu19(Cd3Ru)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.24497264
_cell_length_b   9.24497159
_cell_length_c   9.52164818
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000031
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLu19(Cd3Ru)2
_chemical_formula_sum   'Li1 Lu19 Cd6 Ru2'
_cell_volume   704.78065042
_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  0.00000000  0.00000000  0.50000000  1.0
  Lu  Lu1  1  0.00000000  0.00000000  0.00000000  1.0
  Lu  Lu2  1  0.20841849  0.79158151  0.44091541  1.0
  Lu  Lu3  1  0.20841849  0.41683699  0.44091541  1.0
  Lu  Lu4  1  0.58316301  0.79158151  0.44091541  1.0
  Lu  Lu5  1  0.79158151  0.20841849  0.55908459  1.0
  Lu  Lu6  1  0.79158151  0.58316301  0.55908459  1.0
  Lu  Lu7  1  0.41683699  0.20841849  0.55908459  1.0
  Lu  Lu8  1  0.78948413  0.21051587  0.94210521  1.0
  Lu  Lu9  1  0.78948413  0.57896726  0.94210521  1.0
  Lu  Lu10  1  0.42103274  0.21051587  0.94210521  1.0
  Lu  Lu11  1  0.21051587  0.78948413  0.05789479  1.0
  Lu  Lu12  1  0.21051587  0.42103274  0.05789479  1.0
  Lu  Lu13  1  0.57896726  0.78948413  0.05789479  1.0
  Lu  Lu14  1  0.54137472  0.45862528  0.25159724  1.0
  Lu  Lu15  1  0.54137472  0.08274944  0.25159724  1.0
  Lu  Lu16  1  0.91725056  0.45862528  0.25159724  1.0
  Lu  Lu17  1  0.45862528  0.54137472  0.74840276  1.0
  Lu  Lu18  1  0.45862528  0.91725056  0.74840276  1.0
  Lu  Lu19  1  0.08274944  0.54137472  0.74840276  1.0
  Cd  Cd20  1  0.88903271  0.11096729  0.25819170  1.0
  Cd  Cd21  1  0.88903271  0.77806642  0.25819170  1.0
  Cd  Cd22  1  0.22193358  0.11096729  0.25819170  1.0
  Cd  Cd23  1  0.11096729  0.88903271  0.74180830  1.0
  Cd  Cd24  1  0.11096729  0.22193358  0.74180830  1.0
  Cd  Cd25  1  0.77806642  0.88903271  0.74180830  1.0
  Ru  Ru26  1  0.33333300  0.66666700  0.25046492  1.0
  Ru  Ru27  1  0.66666700  0.33333300  0.74953508  1.0

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