Lu2Sc3Si12Ir19

高熵材料 HEA

MP-ID: mp-3293472 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Lu2Sc3Si12Ir19

MP-ID

mp-3293472

Elements

Sites

Density

13.6017

g/cm³

Volume

546.19

Å³

Cell a

12.6785

Cell b

12.6785

Cell c

3.9235

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

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
8.05	10.9799	25.6	(1,0,-1,0)
13.97	6.3393	13.8	(2,-1,-1,0)
21.41	4.1500	19.7	(3,-1,-2,0)
22.66	3.9235	1.7	(0,0,0,1)
26.72	3.3362	4.2	(2,-1,-1,1)
28.15	3.1696	32.9	(4,-2,-2,0)
29.33	3.0453	1.6	(4,-1,-3,0)
31.38	2.8511	34.6	(3,-1,-2,1)
35.64	2.5190	2.3	(5,-3,-2,0)
35.64	2.5190	2.3	(5,-2,-3,0)
36.44	2.4656	50.0	(2,-4,2,1)
36.44	2.4656	100.0	(4,-2,-2,1)
37.38	2.4057	31.0	(4,-1,-3,1)
37.54	2.3960	3.4	(5,-4,-1,0)
37.54	2.3960	6.9	(5,-1,-4,0)
41.10	2.1960	4.3	(5,0,-5,0)
42.79	2.1131	4.1	(6,-3,-3,0)
42.79	2.1131	2.0	(3,3,-6,0)
43.62	2.0750	8.2	(6,-2,-4,0)
44.30	2.0449	3.9	(5,-4,-1,1)
44.30	2.0449	7.8	(5,-1,-4,1)
46.02	1.9721	9.2	(6,-5,-1,0)
46.02	1.9721	9.2	(6,-1,-5,0)
46.28	1.9618	32.5	(0,0,0,2)

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Energy Properties

Formation Energy/atom

-0.99915

eV/atom

Energy/atom

-34.62326

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.6233

eV/atom

Volume/atom

15.17

Å³

c/a Ratio

0.3095

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

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

Ir · 0.528

Element Family

5d-TM

Solute Fraction

0.472

Interstitial Fraction

0.333

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0711

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9055

J/mol·K

Ω Parameter

0.9544

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2962

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.144

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7727

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkaa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293472

Reference Citation

The crystal structure and related material properties of Lu2Sc3Si12Ir19 were obtained from the Materials Project database (MP-ID: mp-3293472, 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_Lu2Sc3Si12Ir19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.67853132
_cell_length_b   12.67853161
_cell_length_c   3.92353366
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000435
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu2Sc3Si12Ir19
_chemical_formula_sum   'Lu2 Sc3 Si12 Ir19'
_cell_volume   546.19271155
_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  0.33333300  0.66666700  0.00000000  1.0
  Lu  Lu1  1  0.66666700  0.33333300  0.00000000  1.0
  Sc  Sc2  1  0.81658070  0.00000000  0.50000000  1.0
  Sc  Sc3  1  0.00000000  0.81658070  0.50000000  1.0
  Sc  Sc4  1  0.18341930  0.18341930  0.50000000  1.0
  Si  Si5  1  0.17869627  0.00000000  0.00000000  1.0
  Si  Si6  1  0.00000000  0.17869627  0.00000000  1.0
  Si  Si7  1  0.82130373  0.82130373  0.00000000  1.0
  Si  Si8  1  0.16821477  0.48027528  0.50000000  1.0
  Si  Si9  1  0.51972472  0.68793949  0.50000000  1.0
  Si  Si10  1  0.31206051  0.83178523  0.50000000  1.0
  Si  Si11  1  0.68793949  0.51972472  0.50000000  1.0
  Si  Si12  1  0.83178523  0.31206051  0.50000000  1.0
  Si  Si13  1  0.48027528  0.16821477  0.50000000  1.0
  Si  Si14  1  0.63384198  1.00000000  0.00000000  1.0
  Si  Si15  1  1.00000000  0.63384198  0.00000000  1.0
  Si  Si16  1  0.36615802  0.36615802  0.00000000  1.0
  Ir  Ir17  1  0.44711809  0.00000000  0.00000000  1.0
  Ir  Ir18  1  0.00000000  0.44711809  0.00000000  1.0
  Ir  Ir19  1  0.55288191  0.55288191  0.00000000  1.0
  Ir  Ir20  1  0.36113967  0.48851874  0.50000000  1.0
  Ir  Ir21  1  0.51148126  0.87261992  0.50000000  1.0
  Ir  Ir22  1  0.12738008  0.63886033  0.50000000  1.0
  Ir  Ir23  1  0.87261992  0.51148126  0.50000000  1.0
  Ir  Ir24  1  0.63886033  0.12738008  0.50000000  1.0
  Ir  Ir25  1  0.48851874  0.36113967  0.50000000  1.0
  Ir  Ir26  1  0.18255232  0.37457169  0.00000000  1.0
  Ir  Ir27  1  0.62542831  0.80798163  0.00000000  1.0
  Ir  Ir28  1  0.19201837  0.81744768  0.00000000  1.0
  Ir  Ir29  1  0.80798163  0.62542831  0.00000000  1.0
  Ir  Ir30  1  0.81744768  0.19201837  0.00000000  1.0
  Ir  Ir31  1  0.37457169  0.18255232  0.00000000  1.0
  Ir  Ir32  1  0.28008504  0.00000000  0.50000000  1.0
  Ir  Ir33  1  0.00000000  0.28008504  0.50000000  1.0
  Ir  Ir34  1  0.71991496  0.71991496  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.00000000  1.0

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