LiSc4Al17Ni6

高熵材料 HEA

MP-ID: mp-3293535 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

LiSc4Al17Ni6

MP-ID

mp-3293535

Elements

Sites

Density

4.0111

g/cm³

Volume

413.00

Å³

Cell a

7.2748

Cell b

7.2563

Cell c

8.9994

α Angle

90.00

β Angle

90.00

γ Angle

119.62

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
9.83	8.9994	2.6	(0,0,1)
14.00	6.3244	2.4	(1,0,0)
14.04	6.3084	2.7	(0,1,0)
14.10	6.2799	2.7	(1,-1,0)
17.14	5.1745	3.6	(1,0,1)
17.17	5.1656	1.6	(0,1,1)
17.22	5.1500	2.3	(1,-1,1)
19.73	4.4997	79.7	(0,0,2)
24.28	3.6664	1.2	(1,0,2)
24.30	3.6633	1.3	(0,1,2)
24.36	3.6539	24.9	(1,1,0)
24.47	3.6373	25.5	(2,-1,0)
24.54	3.6281	27.6	(1,-2,0)
26.33	3.3855	2.3	(1,1,1)
26.43	3.3723	2.9	(2,-1,1)
26.49	3.3649	7.2	(1,-2,1)
28.22	3.1622	1.2	(2,0,0)
28.43	3.1400	3.1	(2,-2,0)
29.95	2.9834	8.5	(2,0,1)
30.02	2.9766	3.6	(0,2,1)
31.54	2.8365	56.3	(1,1,2)
31.63	2.8287	54.9	(2,-1,2)
31.68	2.8244	51.9	(1,-2,2)
33.07	2.7091	1.1	(0,1,3)

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Energy Properties

Formation Energy/atom

-0.59258

eV/atom

Energy/atom

-8.96103

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.9610

eV/atom

Volume/atom

14.75

Å³

c/a Ratio

1.2371

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0081

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

Al · 0.607

Element Family

PostTransition-Noble

Solute Fraction

0.393

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0300

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5638

J/mol·K

Ω Parameter

0.3685

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.055%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2058

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.179

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7430

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkcl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293535

Reference Citation

The crystal structure and related material properties of LiSc4Al17Ni6 were obtained from the Materials Project database (MP-ID: mp-3293535, 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_LiSc4Al17Ni6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27481367
_cell_length_b   7.25631459
_cell_length_c   8.99937543
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.61553610
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSc4Al17Ni6
_chemical_formula_sum   'Li1 Sc4 Al17 Ni6'
_cell_volume   413.00040913
_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  0.34050382  0.56285104  0.25000000  1.0
  Sc  Sc1  1  0.98523945  0.67075452  0.25000000  1.0
  Sc  Sc2  1  0.00901108  0.32882161  0.75000000  1.0
  Sc  Sc3  1  0.67752019  0.99979061  0.25000000  1.0
  Sc  Sc4  1  0.32696014  0.00635543  0.75000000  1.0
  Al  Al5  1  0.00100276  0.34092426  0.07735033  1.0
  Al  Al6  1  0.00328052  0.66425411  0.92677222  1.0
  Al  Al7  1  0.00328052  0.66425411  0.57322778  1.0
  Al  Al8  1  0.33437164  0.98899053  0.42274325  1.0
  Al  Al9  1  0.00100276  0.34092426  0.42264967  1.0
  Al  Al10  1  0.66570528  0.00536044  0.57408408  1.0
  Al  Al11  1  0.66570528  0.00536044  0.92591592  1.0
  Al  Al12  1  0.33437164  0.98899053  0.07725675  1.0
  Al  Al13  1  0.65936718  0.43912422  0.75000000  1.0
  Al  Al14  1  0.55067211  0.33957702  0.25000000  1.0
  Al  Al15  1  0.44488572  0.65765285  0.75000000  1.0
  Al  Al16  1  0.33055747  0.32932265  0.54419528  1.0
  Al  Al17  1  0.66638653  0.67085252  0.44542439  1.0
  Al  Al18  1  0.66638653  0.67085252  0.05457561  1.0
  Al  Al19  1  0.33055747  0.32932265  0.95580472  1.0
  Al  Al20  1  0.12508589  0.12409406  0.25000000  1.0
  Al  Al21  1  0.87876396  0.87797522  0.75000000  1.0
  Ni  Ni22  1  0.67222019  0.32683121  0.00127123  1.0
  Ni  Ni23  1  0.32723016  0.67178468  0.99078342  1.0
  Ni  Ni24  1  0.32723016  0.67178468  0.50921658  1.0
  Ni  Ni25  1  0.67222019  0.32683121  0.49872877  1.0
  Ni  Ni26  1  0.00024017  0.99818030  0.00002219  1.0
  Ni  Ni27  1  0.00024017  0.99818030  0.49997781  1.0

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