Lu5SnGePb2

高熵材料 HEA

MP-ID: mp-3295907 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Lu5SnGePb2

MP-ID

mp-3295907

Elements

Sites

Density

10.8745

g/cm³

Volume

452.17

Å³

Cell a

9.0444

Cell b

9.0327

Cell c

6.3938

α Angle

90.00

β Angle

90.00

γ Angle

120.04

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
11.32	7.8192	5.7	(0,1,0)
17.91	4.9523	1.6	(1,0,1)
26.70	3.3386	2.7	(2,0,1)
27.91	3.1969	26.0	(0,0,2)
30.19	2.9603	12.8	(3,-1,0)
30.20	2.9597	10.2	(1,0,2)
30.22	2.9576	11.1	(2,1,0)
30.24	2.9559	4.6	(1,2,0)
33.35	2.6863	44.7	(3,-1,1)
33.38	2.6843	44.8	(2,1,1)
33.40	2.6831	73.6	(1,2,1)
34.35	2.6105	62.3	(2,-1,2)
34.36	2.6098	70.6	(3,0,0)
34.37	2.6094	100.0	(1,1,2)
34.41	2.6064	29.6	(0,3,0)
36.28	2.4761	5.2	(2,0,2)
36.30	2.4749	1.8	(0,2,2)
39.87	2.2611	1.3	(4,-2,0)
39.92	2.2582	1.1	(2,2,0)
41.58	2.1721	1.8	(3,-1,2)
41.61	2.1706	1.4	(3,1,0)
41.64	2.1689	1.3	(1,3,0)
42.40	2.1317	3.8	(4,-2,1)
42.45	2.1293	4.4	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.73868

eV/atom

Energy/atom

-38.69289

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.6929

eV/atom

Volume/atom

25.12

Å³

c/a Ratio

0.7069

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3360

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1491

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5533

J/mol·K

Ω Parameter

9.3707

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.928%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4559

smaller = more stable mixing

VEC

2.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.421

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8289

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnpr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295907

Reference Citation

The crystal structure and related material properties of Lu5SnGePb2 were obtained from the Materials Project database (MP-ID: mp-3295907, 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_Lu5SnGePb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04441538
_cell_length_b   9.03274251
_cell_length_c   6.39382430
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.04275762
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu5SnGePb2
_chemical_formula_sum   'Lu10 Sn2 Ge2 Pb4'
_cell_volume   452.17253615
_cell_formula_units_Z   2
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  0.25348530  0.00000000  0.75000000  1.0
  Lu  Lu1  1  0.74651470  0.00000000  0.25000000  1.0
  Lu  Lu2  1  0.99578095  0.24883605  0.75000000  1.0
  Lu  Lu3  1  0.00421905  0.75116395  0.25000000  1.0
  Lu  Lu4  1  0.74694490  0.75116395  0.75000000  1.0
  Lu  Lu5  1  0.25305510  0.24883605  0.25000000  1.0
  Lu  Lu6  1  0.33617776  0.67235652  0.50000000  1.0
  Lu  Lu7  1  0.66382224  0.32764348  0.50000000  1.0
  Lu  Lu8  1  0.66382224  0.32764348  0.00000000  1.0
  Lu  Lu9  1  0.33617776  0.67235652  0.00000000  1.0
  Sn  Sn10  1  0.60405615  0.00000000  0.75000000  1.0
  Sn  Sn11  1  0.39594385  0.00000000  0.25000000  1.0
  Ge  Ge12  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge13  1  0.00000000  0.00000000  0.00000000  1.0
  Pb  Pb14  1  0.99867479  0.60579249  0.75000000  1.0
  Pb  Pb15  1  0.00132521  0.39420751  0.25000000  1.0
  Pb  Pb16  1  0.39288231  0.39420751  0.75000000  1.0
  Pb  Pb17  1  0.60711769  0.60579249  0.25000000  1.0

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