Li2Y5In9

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-638690 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

Li2Y5In9

MP-ID

mp-638690

Elements

Sites

Density

6.3153

g/cm³

Volume

1,568.99

Å³

Cell a

10.1644

Cell b

10.1645

Cell c

15.1863

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.65	7.5931	2.4	(0,0,2)
12.31	7.1874	10.0	(1,1,0)
12.31	7.1873	10.0	(1,-1,0)
16.99	5.2199	6.4	(1,1,-2)
16.99	5.2199	6.4	(1,-1,-2)
16.99	5.2197	6.4	(1,1,2)
16.99	5.2197	6.4	(1,-1,2)
17.45	5.0823	2.0	(0,2,0)
17.45	5.0822	2.0	(2,0,0)
21.03	4.2235	1.4	(0,2,2)
22.80	3.9003	2.3	(2,1,-2)
22.80	3.9003	2.3	(1,2,-2)
22.80	3.9003	2.3	(2,-1,-2)
22.80	3.9002	2.3	(1,-2,-2)
22.80	3.9002	2.3	(1,2,2)
22.80	3.9002	2.3	(1,-2,2)
22.80	3.9001	2.3	(2,1,2)
22.80	3.9001	2.3	(2,-1,2)
23.43	3.7966	16.9	(0,0,4)
24.77	3.5937	17.0	(2,2,0)
24.78	3.5937	17.0	(2,-2,0)
26.55	3.3571	6.2	(1,1,-4)
26.55	3.3571	6.2	(1,-1,-4)
26.55	3.3570	6.2	(1,1,4)

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Energy Properties

Formation Energy/atom

-0.58693

eV/atom

Energy/atom

-19.93373

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9337

eV/atom

Volume/atom

24.52

Å³

c/a Ratio

1.4941

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.563

Element Family

PostTransition-Noble

Solute Fraction

0.438

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9471

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8738

J/mol·K

Ω Parameter

0.2729

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.158%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3200

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.830

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8620

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.562

Family

In-rich Multi-Component

Matrix Element

In · 0.563

Related Tasks

Related computation task IDs (2)

aaacbaxb aaagalbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-638690

Reference Citation

The crystal structure and related material properties of Li2Y5In9 were obtained from the Materials Project database (MP-ID: mp-638690, 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_Li2Y5In9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.16442848
_cell_length_b   10.16452667
_cell_length_c   15.18627698
_cell_angle_alpha   89.99998775
_cell_angle_beta   90.00295271
_cell_angle_gamma   89.99923818
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Y5In9
_chemical_formula_sum   'Li8 Y20 In36'
_cell_volume   1568.99456846
_cell_formula_units_Z   4
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  0.49999759  0.50000361  0.90023764  1.0
  Li  Li1  1  0.00000709  0.00000063  0.40826567  1.0
  Li  Li2  1  0.50001183  0.49999882  0.40826776  1.0
  Li  Li3  1  0.00000169  0.00000394  0.59176849  1.0
  Li  Li4  1  0.50000791  0.49999957  0.59176972  1.0
  Li  Li5  1  0.00000238  -0.00000017  0.90025407  1.0
  Li  Li6  1  0.00000763  0.00000119  0.09973313  1.0
  Li  Li7  1  0.49999513  0.49999706  0.09971404  1.0
  Y  Y8  1  0.78168213  0.28168310  0.62683044  1.0
  Y  Y9  1  0.78431766  0.28431696  0.12718357  1.0
  Y  Y10  1  0.28167877  0.21831781  0.37320839  1.0
  Y  Y11  1  0.71568211  0.21567924  0.87276641  1.0
  Y  Y12  1  0.00000969  0.49998531  0.30309602  1.0
  Y  Y13  1  0.78431927  0.71567960  0.12718484  1.0
  Y  Y14  1  0.71832130  0.78168179  0.37321864  1.0
  Y  Y15  1  0.49999403  0.00000047  0.16891732  1.0
  Y  Y16  1  0.28431701  0.78431858  0.87277020  1.0
  Y  Y17  1  0.71832258  0.21831187  0.37321777  1.0
  Y  Y18  1  0.28431388  0.21568596  0.87276928  1.0
  Y  Y19  1  0.78168173  0.71831885  0.62683249  1.0
  Y  Y20  1  0.21568324  0.28432372  0.12719120  1.0
  Y  Y21  1  0.21831539  0.71831675  0.62682888  1.0
  Y  Y22  1  0.28168722  0.78168191  0.37321225  1.0
  Y  Y23  1  0.71567960  0.78432281  0.87276609  1.0
  Y  Y24  1  0.21831680  0.28168528  0.62682894  1.0
  Y  Y25  1  0.21568580  0.71567774  0.12718719  1.0
  Y  Y26  1  0.50000621  0.00000157  0.69684712  1.0
  Y  Y27  1  -0.00000259  0.50000197  0.83106688  1.0
  In  In28  1  0.77287963  0.50000340  0.47162187  1.0
  In  In29  1  0.30095861  0.50000545  0.26884703  1.0
  In  In30  1  0.49998112  0.00000636  0.38155367  1.0
  In  In31  1  -0.00002224  0.50002581  0.09177919  1.0
  In  In32  1  0.20726761  -0.00000710  0.23082070  1.0
  In  In33  1  0.49998410  0.77283130  0.52841514  1.0
  In  In34  1  0.49999818  0.25073191  0.02541311  1.0
  In  In35  1  -0.00000788  0.75073882  0.97453354  1.0
  In  In36  1  0.19911543  0.00000166  0.73116532  1.0
  In  In37  1  0.50001137  0.29273139  0.23082377  1.0
  In  In38  1  0.00000233  0.79274813  0.76918878  1.0
  In  In39  1  -0.00000628  0.19904075  0.26884144  1.0
  In  In40  1  0.80088422  0.00000071  0.73116637  1.0
  In  In41  1  -0.00000184  0.50000398  0.61858018  1.0
  In  In42  1  0.79272345  -0.00000990  0.23081170  1.0
  In  In43  1  0.50000508  0.74927311  0.02541455  1.0
  In  In44  1  0.00000628  0.72712196  0.47162367  1.0
  In  In45  1  -0.00000051  0.24926991  0.97453196  1.0
  In  In46  1  0.50000248  0.30087865  0.73116863  1.0
  In  In47  1  0.49996395  0.00001166  0.90814424  1.0
  In  In48  1  0.25072156  0.50000085  0.97452343  1.0
  In  In49  1  0.29275369  0.50000201  0.76917138  1.0
  In  In50  1  0.49998319  0.22716897  0.52841487  1.0
  In  In51  1  0.00000175  0.80091022  0.26885085  1.0
  In  In52  1  0.72716910  -0.00001379  0.52841493  1.0
  In  In53  1  0.27283077  -0.00000435  0.52841533  1.0
  In  In54  1  0.00000304  0.20725347  0.76918972  1.0
  In  In55  1  0.70724327  0.50000735  0.76918915  1.0
  In  In56  1  0.69909874  0.49999374  0.26885165  1.0
  In  In57  1  0.50002214  0.70726420  0.23082298  1.0
  In  In58  1  0.74926081  0.50000612  0.97453448  1.0
  In  In59  1  0.75072483  -0.00000152  0.02541353  1.0
  In  In60  1  0.24926826  0.00000026  0.02541568  1.0
  In  In61  1  0.50000392  0.69912326  0.73116901  1.0
  In  In62  1  0.22712107  0.50000531  0.47162231  1.0
  In  In63  1  0.00000570  0.27288003  0.47162139  1.0

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