Y6Tm3LuIn8

高熵材料 HEA

MP-ID: mp-3294156 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Y6Tm3LuIn8

MP-ID

mp-3294156

Elements

Sites

Density

7.2813

g/cm³

Volume

486.62

Å³

Cell a

9.2169

Cell b

9.2170

Cell c

6.6143

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P312

Point Group

Crystal System

Trigonal

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
11.08	7.9821	3.7	(0,1,-1,0)
11.08	7.9821	3.7	(1,-1,0,0)
11.08	7.9820	3.7	(1,0,-1,0)
19.26	4.6085	11.4	(1,-2,1,0)
19.26	4.6084	11.4	(1,1,-2,0)
19.26	4.6084	11.4	(2,-1,-1,0)
23.53	3.7812	1.1	(1,-2,1,-1)
23.53	3.7812	1.1	(1,1,-2,-1)
23.53	3.7812	1.1	(2,-1,-1,1)
26.96	3.3072	5.8	(0,0,0,2)
29.61	3.0170	1.3	(1,-3,2,0)
29.61	3.0170	1.3	(2,-3,1,0)
29.61	3.0170	1.3	(1,2,-3,0)
29.61	3.0169	1.3	(3,-2,-1,0)
29.61	3.0169	1.3	(2,1,-3,0)
29.61	3.0169	1.3	(3,-1,-2,0)
32.62	2.7449	6.2	(1,-3,2,1)
32.62	2.7449	6.1	(2,-3,1,1)
32.62	2.7449	6.3	(1,-3,2,-1)
32.62	2.7449	6.3	(2,-3,1,-1)
32.62	2.7449	6.3	(1,2,-3,-1)
32.62	2.7449	12.4	(3,-2,-1,1)
32.62	2.7449	6.1	(3,-2,-1,-1)
32.62	2.7449	6.3	(2,1,-3,-1)

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Energy Properties

Formation Energy/atom

-0.56641

eV/atom

Energy/atom

-25.34159

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.3416

eV/atom

Volume/atom

27.03

Å³

c/a Ratio

0.7176

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.1281

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

In · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

1.0195

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.329%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2716

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.610

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflai

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294156

Reference Citation

The crystal structure and related material properties of Y6Tm3LuIn8 were obtained from the Materials Project database (MP-ID: mp-3294156, 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_Y6Tm3LuIn8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.21686090
_cell_length_b   9.21702545
_cell_length_c   6.61429304
_cell_angle_alpha   90.00024393
_cell_angle_beta   89.99982500
_cell_angle_gamma   120.00044150
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y6Tm3LuIn8
_chemical_formula_sum   'Y6 Tm3 Lu1 In8'
_cell_volume   486.61551462
_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
  Y  Y0  1  0.28882959  0.99972732  0.75019507  1.0
  Y  Y1  1  0.71090525  0.99974285  0.24980563  1.0
  Y  Y2  1  0.00025154  0.28909235  0.75020184  1.0
  Y  Y3  1  0.00028145  0.71119026  0.24980556  1.0
  Y  Y4  1  0.71091775  0.71119110  0.75019269  1.0
  Y  Y5  1  0.28882048  0.28908436  0.24980105  1.0
  Tm  Tm6  1  0.33334049  0.66668557  0.49999550  1.0
  Tm  Tm7  1  0.66665926  0.33331997  0.49999866  1.0
  Tm  Tm8  1  0.66666626  0.33331888  0.00000262  1.0
  Lu  Lu9  1  0.33332850  0.66661795  0.99999731  1.0
  In  In10  1  0.00000159  0.00000583  0.49999994  1.0
  In  In11  1  0.00000198  0.00000515  0.00000148  1.0
  In  In12  1  0.62590531  0.99972726  0.75023310  1.0
  In  In13  1  0.37383098  0.99974803  0.24976906  1.0
  In  In14  1  0.00025915  0.62616860  0.75023071  1.0
  In  In15  1  0.00028088  0.37409822  0.24976432  1.0
  In  In16  1  0.37382534  0.37410053  0.75024021  1.0
  In  In17  1  0.62589621  0.62617377  0.24976523  1.0

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