Lu4Al18Co5Au

高熵材料 HEA

MP-ID: mp-3296162 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Lu4Al18Co5Au

MP-ID

mp-3296162

Elements

Sites

Density

6.4738

g/cm³

Volume

430.20

Å³

Cell a

7.3307

Cell b

7.3307

Cell c

9.1606

α Angle

89.82

β Angle

89.82

γ Angle

119.09

Space Group

C2/m

Point Group

2/m

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
9.66	9.1604	9.3	(0,0,0,1)
13.82	6.4062	26.6	(1,0,-1,0)
13.82	6.4062	26.6	(0,1,-1,0)
14.01	6.3191	3.2	(1,-1,0,0)
16.84	5.2633	58.2	(1,0,-1,1)
16.93	5.2364	6.2	(1,0,-1,-1)
17.05	5.2016	6.9	(1,-1,0,1)
19.38	4.5802	2.2	(0,0,0,2)
23.95	3.7158	1.1	(1,1,-2,0)
24.00	3.7085	23.0	(1,-1,0,2)
25.82	3.4510	34.9	(1,1,-2,1)
25.93	3.4357	11.5	(1,1,-2,-1)
26.16	3.4063	20.7	(2,-1,-1,1)
26.22	3.3990	64.2	(2,-1,-1,-1)
27.85	3.2031	10.5	(2,0,-2,0)
28.25	3.1596	6.9	(2,-2,0,0)
29.25	3.0535	1.5	(0,0,0,3)
29.49	3.0288	1.8	(2,0,-2,1)
29.60	3.0184	10.3	(2,0,-2,-1)
29.60	3.0184	10.3	(0,2,-2,-1)
29.92	2.9869	1.2	(2,-2,0,-1)
29.92	2.9869	1.2	(2,-2,0,1)
30.89	2.8946	20.7	(1,1,-2,2)
31.09	2.8767	22.2	(1,1,-2,-2)

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Energy Properties

Formation Energy/atom

-0.55971

eV/atom

Energy/atom

-14.49733

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4973

eV/atom

Volume/atom

15.36

Å³

c/a Ratio

1.2496

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0020

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

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9887

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2198

J/mol·K

Ω Parameter

0.8912

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.849%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2436

smaller = more stable mixing

VEC

4.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.423

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296162

Reference Citation

The crystal structure and related material properties of Lu4Al18Co5Au were obtained from the Materials Project database (MP-ID: mp-3296162, 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_Lu4Al18Co5Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.33070200
_cell_length_b   7.33070109
_cell_length_c   9.16059139
_cell_angle_alpha   89.81560266
_cell_angle_beta   89.81561362
_cell_angle_gamma   119.08524448
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu4Al18Co5Au
_chemical_formula_sum   'Lu4 Al18 Co5 Au1'
_cell_volume   430.19593626
_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  0.99457545  0.67865640  0.25185845  1.0
  Lu  Lu1  1  0.00542455  0.32134360  0.74814155  1.0
  Lu  Lu2  1  0.67865640  0.99457545  0.25185845  1.0
  Lu  Lu3  1  0.32134360  0.00542455  0.74814155  1.0
  Al  Al4  1  0.13728968  0.13728968  0.26243884  1.0
  Al  Al5  1  0.86271032  0.86271032  0.73756116  1.0
  Al  Al6  1  0.33167970  0.33167970  0.54194082  1.0
  Al  Al7  1  0.65634773  0.65634773  0.05063785  1.0
  Al  Al8  1  0.34365227  0.34365227  0.94936215  1.0
  Al  Al9  1  0.66832030  0.66832030  0.45805918  1.0
  Al  Al10  1  0.34106591  0.56096929  0.25212380  1.0
  Al  Al11  1  0.65893409  0.43903071  0.74787620  1.0
  Al  Al12  1  0.56096929  0.34106591  0.25212380  1.0
  Al  Al13  1  0.43903071  0.65893409  0.74787620  1.0
  Al  Al14  1  0.00012130  0.34948070  0.07737117  1.0
  Al  Al15  1  0.00401255  0.66250955  0.57088647  1.0
  Al  Al16  1  0.33749045  0.99598745  0.42911353  1.0
  Al  Al17  1  0.65051930  0.99987870  0.92262883  1.0
  Al  Al18  1  0.99987870  0.65051930  0.92262883  1.0
  Al  Al19  1  0.99598745  0.33749045  0.42911353  1.0
  Al  Al20  1  0.66250955  0.00401255  0.57088647  1.0
  Al  Al21  1  0.34948070  0.00012130  0.07737117  1.0
  Co  Co22  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co23  1  0.67175468  0.32824532  1.00000000  1.0
  Co  Co24  1  0.32839005  0.67160995  0.50000000  1.0
  Co  Co25  1  0.32824532  0.67175468  0.00000000  1.0
  Co  Co26  1  0.67160995  0.32839005  0.50000000  1.0
  Au  Au27  1  0.00000000  0.00000000  0.00000000  1.0

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