Y7Lu3(SiPb3)2

高熵材料 HEA

MP-ID: mp-3295948 · Space group: P312 (#149)

Materials Project API

Basic Information

Formula

Y7Lu3(SiPb3)2

MP-ID

mp-3295948

Elements

Sites

Density

8.4582

g/cm³

Volume

480.33

Å³

Cell a

9.2317

Cell b

9.2317

Cell c

6.5080

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
11.07	7.9949	30.7	(1,0,-1,0)
17.57	5.0472	1.7	(1,0,-1,1)
22.24	3.9974	2.7	(2,0,-2,0)
23.63	3.7650	34.5	(2,-1,-1,1)
27.41	3.2540	17.8	(0,0,0,2)
29.56	3.0218	17.8	(3,-1,-2,0)
29.64	3.0139	2.9	(1,0,-1,2)
32.67	2.7407	89.1	(3,-1,-2,1)
33.63	2.6650	21.4	(3,-3,0,0)
33.63	2.6650	42.8	(3,0,-3,0)
33.70	2.6596	100.0	(2,-1,-1,2)
35.57	2.5236	21.3	(2,0,-2,2)
39.03	2.3079	2.0	(4,-2,-2,0)
40.69	2.2174	11.1	(4,-1,-3,0)
41.52	2.1752	10.4	(4,-2,-2,1)
43.10	2.0989	37.0	(4,-1,-3,1)
43.91	2.0618	1.5	(3,0,-3,2)
46.24	1.9633	6.6	(2,-1,-1,3)
48.35	1.8825	18.4	(4,-2,-2,2)
49.71	1.8342	1.2	(5,-2,-3,0)
51.79	1.7654	3.3	(5,-2,-3,1)
51.79	1.7654	1.7	(3,2,-5,1)
51.88	1.7622	24.2	(3,-1,-2,3)
52.45	1.7446	3.2	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.74449

eV/atom

Energy/atom

-34.72745

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.7275

eV/atom

Volume/atom

26.68

Å³

c/a Ratio

0.7050

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.4100

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.389

Element Family

4d-TM

Solute Fraction

0.611

Interstitial Fraction

0.111

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6108

J/mol·K

Ω Parameter

0.7296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.178%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5064

smaller = more stable mixing

VEC

3.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.478

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnrg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295948

Reference Citation

The crystal structure and related material properties of Y7Lu3(SiPb3)2 were obtained from the Materials Project database (MP-ID: mp-3295948, 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_Y7Lu3(SiPb3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.23167444
_cell_length_b   9.23167444
_cell_length_c   6.50797897
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000349
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y7Lu3(SiPb3)2
_chemical_formula_sum   'Y7 Lu3 Si2 Pb6'
_cell_volume   480.32779449
_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  0.66666700  0.33333300  0.00000000  1.0
  Y  Y1  1  0.75010765  0.75028749  0.25025003  1.0
  Y  Y2  1  0.24971251  0.99982016  0.25025003  1.0
  Y  Y3  1  0.00017984  0.24989235  0.25025003  1.0
  Y  Y4  1  0.24971251  0.24989235  0.74974997  1.0
  Y  Y5  1  0.75010765  0.99982016  0.74974997  1.0
  Y  Y6  1  0.00017984  0.75028749  0.74974997  1.0
  Lu  Lu7  1  0.66666700  0.33333300  0.50000000  1.0
  Lu  Lu8  1  0.33333300  0.66666700  0.50000000  1.0
  Lu  Lu9  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si11  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb12  1  0.39490116  0.39645706  0.25179843  1.0
  Pb  Pb13  1  0.60354294  0.99844410  0.25179843  1.0
  Pb  Pb14  1  0.00155590  0.60509884  0.25179843  1.0
  Pb  Pb15  1  0.60354294  0.60509884  0.74820157  1.0
  Pb  Pb16  1  0.39490116  0.99844410  0.74820157  1.0
  Pb  Pb17  1  0.00155590  0.39645706  0.74820157  1.0

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