Lu4TcRu6W

高熵材料 HEA

MP-ID: mp-3293702 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Lu4TcRu6W

MP-ID

mp-3293702

Elements

Sites

Density

12.6402

g/cm³

Volume

208.63

Å³

Cell a

5.3135

Cell b

5.2139

Cell c

8.9435

α Angle

90.00

β Angle

90.00

γ Angle

122.64

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
9.89	8.9435	6.8	(0,0,1)
19.22	4.6169	1.4	(1,-1,0)
19.84	4.4742	1.8	(1,0,0)
20.23	4.3902	5.0	(0,1,0)
22.22	4.0014	1.7	(1,0,1)
22.56	3.9410	6.7	(0,1,1)
27.77	3.2121	7.0	(1,-1,2)
28.21	3.1629	7.0	(1,0,2)
28.49	3.1328	3.0	(0,1,2)
29.97	2.9812	1.0	(0,0,3)
33.76	2.6551	50.7	(2,-1,0)
34.46	2.6026	31.0	(1,-2,0)
35.54	2.5257	30.1	(1,1,0)
35.86	2.5044	100.0	(1,-1,3)
35.94	2.4989	1.3	(1,-2,1)
36.21	2.4809	95.7	(1,0,3)
36.43	2.4663	62.1	(0,1,3)
36.98	2.4306	1.1	(1,1,1)
39.02	2.3085	14.4	(2,-2,0)
39.47	2.2830	69.8	(2,-1,2)
40.09	2.2493	96.2	(1,-2,2)
40.32	2.2371	13.0	(2,0,0)
40.34	2.2359	36.6	(0,0,4)
40.35	2.2352	74.5	(2,-2,1)

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Energy Properties

Formation Energy/atom

-0.41253

eV/atom

Energy/atom

-32.26246

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-32.2625

eV/atom

Volume/atom

17.39

Å³

c/a Ratio

1.6832

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0036

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

7.3604

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.838%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4410

smaller = more stable mixing

VEC

5.583

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.126

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkiw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293702

Reference Citation

The crystal structure and related material properties of Lu4TcRu6W were obtained from the Materials Project database (MP-ID: mp-3293702, 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_Lu4TcRu6W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.31354441
_cell_length_b   5.21385073
_cell_length_c   8.94348467
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   122.64436543
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4TcRu6W
_chemical_formula_sum   'Lu4 Tc1 Ru6 W1'
_cell_volume   208.63146118
_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
  Lu  Lu0  1  0.33913923  0.66816122  0.43278906  1.0
  Lu  Lu1  1  0.67077721  0.34574512  0.56464020  1.0
  Lu  Lu2  1  0.67077721  0.34574512  0.93535980  1.0
  Lu  Lu3  1  0.33913923  0.66816122  0.06721094  1.0
  Tc  Tc4  1  0.33058879  0.16515349  0.25000000  1.0
  Ru  Ru5  1  0.17015270  0.82036933  0.75000000  1.0
  Ru  Ru6  1  0.81524721  0.64585678  0.25000000  1.0
  Ru  Ru7  1  0.64560220  0.81782750  0.75000000  1.0
  Ru  Ru8  1  0.01969673  0.01921439  0.00227324  1.0
  Ru  Ru9  1  0.82242008  0.16666437  0.25000000  1.0
  Ru  Ru10  1  0.01969673  0.01921439  0.49772676  1.0
  W  W11  1  0.15676367  0.31788706  0.75000000  1.0

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