Lu5CoRu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295775 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Lu5CoRu

MP-ID

mp-3295775

Elements

Sites

Density

10.6515

g/cm³

Volume

322.66

Å³

Cell a

6.1259

Cell b

6.9732

Cell c

8.2461

α Angle

96.80

β Angle

112.58

γ Angle

89.63

Space Group

P-1

Point Group

-1

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
11.72	7.5535	1.4	(0,0,1)
15.68	5.6511	3.2	(1,0,0)
20.69	4.2922	5.9	(1,-1,-1)
20.71	4.2880	6.9	(1,1,0)
25.32	3.5171	1.4	(1,-1,1)
25.76	3.4589	8.7	(0,2,0)
26.97	3.3059	7.2	(0,2,-1)
27.28	3.2689	7.9	(1,-1,-2)
27.46	3.2478	13.5	(1,1,1)
29.16	3.0626	15.5	(2,0,-1)
29.50	3.0278	32.8	(1,2,-1)
29.70	3.0077	47.8	(1,-2,0)
29.73	3.0053	42.9	(0,2,1)
30.88	2.8958	5.4	(1,2,0)
30.92	2.8916	18.2	(1,-2,-1)
31.38	2.8511	4.4	(2,0,-2)
31.67	2.8255	2.2	(2,0,0)
31.90	2.8054	92.1	(2,1,-1)
32.02	2.7955	53.8	(2,-1,-1)
32.78	2.7321	36.5	(1,2,-2)
32.84	2.7270	61.1	(0,2,-2)
32.88	2.7237	100.0	(1,0,-3)
33.10	2.7062	48.5	(1,-2,1)
33.23	2.6959	93.0	(1,0,2)

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Energy Properties

Formation Energy/atom

-0.31026

eV/atom

Energy/atom

-33.03286

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-33.0329

eV/atom

Volume/atom

23.05

Å³

c/a Ratio

1.3461

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0007

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 · 0.714

Element Family

Lanthanide

Solute Fraction

0.286

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

12.2927

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.775%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3582

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295775

Reference Citation

The crystal structure and related material properties of Lu5CoRu were obtained from the Materials Project database (MP-ID: mp-3295775, 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…

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Raw CIF Data

# generated using pymatgen
data_Lu5CoRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12589807
_cell_length_b   6.97316896
_cell_length_c   8.24606424
_cell_angle_alpha   96.80002704
_cell_angle_beta   112.58308305
_cell_angle_gamma   89.63016879
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu5CoRu
_chemical_formula_sum   'Lu10 Co2 Ru2'
_cell_volume   322.65706296
_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
  Lu  Lu0  1  0.52643138  0.08961079  0.81582184  1.0
  Lu  Lu1  1  0.47356862  0.91038921  0.18417816  1.0
  Lu  Lu2  1  0.70062309  0.41606040  0.18934670  1.0
  Lu  Lu3  1  0.29937691  0.58393960  0.81065330  1.0
  Lu  Lu4  1  0.28596992  0.32111795  0.43292542  1.0
  Lu  Lu5  1  0.71403008  0.67888205  0.56707458  1.0
  Lu  Lu6  1  0.85392011  0.18683153  0.56516753  1.0
  Lu  Lu7  1  0.14607989  0.81316847  0.43483247  1.0
  Lu  Lu8  1  0.07777355  0.26025903  0.00075502  1.0
  Lu  Lu9  1  0.92222645  0.73974097  0.99924498  1.0
  Co  Co10  1  0.32980263  0.57696422  0.22716421  1.0
  Co  Co11  1  0.67019737  0.42303578  0.77283579  1.0
  Ru  Ru12  1  0.10762956  0.92792524  0.78515736  1.0
  Ru  Ru13  1  0.89237044  0.07207476  0.21484264  1.0

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