YbY9LuIn7

High-Entropy Materials HEA

MP-ID: mp-3296403 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

YbY9LuIn7

MP-ID

mp-3296403

Elements

Sites

Density

6.5107

g/cm³

Volume

497.82

Å³

Cell a

9.2910

Cell b

9.2910

Cell c

6.6592

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

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
11.00	8.0462	2.9	(1,0,-1,0)
17.29	5.1301	3.0	(1,0,-1,1)
19.10	4.6455	1.6	(2,-1,-1,0)
22.10	4.0231	1.2	(2,0,-2,0)
23.35	3.8100	2.3	(2,-1,-1,1)
25.87	3.4435	1.9	(2,0,-2,1)
26.78	3.3296	3.8	(0,0,0,2)
32.36	2.7664	11.5	(3,-1,-2,1)
33.10	2.7063	100.0	(2,-1,-1,2)
33.41	2.6821	95.9	(3,0,-3,0)
42.73	2.1160	3.3	(4,-1,-3,1)
42.73	2.1160	1.7	(3,-4,1,1)
43.32	2.0887	1.3	(3,0,-3,2)
43.32	2.0887	2.6	(3,-3,0,2)
47.74	1.9050	32.7	(4,-2,-2,2)
50.93	1.7929	2.8	(3,-1,-2,3)
51.36	1.7789	1.5	(5,-2,-3,1)
51.36	1.7789	1.5	(5,-3,-2,1)
55.17	1.6648	7.3	(0,0,0,4)
58.66	1.5738	2.4	(4,-1,-3,3)
58.93	1.5672	2.2	(2,-1,-1,4)
59.52	1.5531	31.2	(5,-1,-4,2)
59.72	1.5485	14.3	(6,-3,-3,0)
62.67	1.4824	4.9	(6,-2,-4,1)

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Energy Properties

Formation Energy/atom

-0.51937

eV/atom

Energy/atom

-23.60170

eV/atom

Energy above Hull

0.0092

eV/atom

Uncorrected Energy

-23.6017

eV/atom

Volume/atom

27.66

Å³

c/a Ratio

0.7167

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.7092

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0350

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6051

J/mol·K

Ω Parameter

0.6971

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2778

smaller = more stable mixing

VEC

3.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.238

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7466

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoit

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296403

Reference Citation

The crystal structure and related material properties of YbY9LuIn7 were obtained from the Materials Project database (MP-ID: mp-3296403, 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_YbY9LuIn7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29100281
_cell_length_b   9.29100240
_cell_length_c   6.65915524
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999796
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbY9LuIn7
_chemical_formula_sum   'Yb1 Y9 Lu1 In7'
_cell_volume   497.82298406
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.50000000  1.0
  Y  Y1  1  0.33333300  0.66666700  0.50000000  1.0
  Y  Y2  1  0.66666700  0.33333300  0.50000000  1.0
  Y  Y3  1  0.66666700  0.33333300  0.00000000  1.0
  Y  Y4  1  0.30680851  0.99915634  0.77074953  1.0
  Y  Y5  1  0.69234783  0.99915634  0.22925047  1.0
  Y  Y6  1  0.00084366  0.30765217  0.77074953  1.0
  Y  Y7  1  0.00084366  0.69319149  0.22925047  1.0
  Y  Y8  1  0.69234783  0.69319149  0.77074953  1.0
  Y  Y9  1  0.30680851  0.30765217  0.22925047  1.0
  Lu  Lu10  1  0.33333300  0.66666700  0.00000000  1.0
  In  In11  1  0.00000000  0.00000000  0.00000000  1.0
  In  In12  1  0.64154254  0.99974474  0.73612558  1.0
  In  In13  1  0.35820320  0.99974474  0.26387442  1.0
  In  In14  1  0.00025526  0.64179680  0.73612558  1.0
  In  In15  1  0.00025526  0.35845746  0.26387442  1.0
  In  In16  1  0.35820320  0.35845746  0.73612558  1.0
  In  In17  1  0.64154254  0.64179680  0.26387442  1.0

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