Yb7Sn(PbN)2

High-Entropy Materials HEA

MP-ID: mp-3249110 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Yb7Sn(PbN)2

MP-ID

mp-3249110

Elements

Sites

Density

10.7600

g/cm³

Volume

273.53

Å³

Cell a

11.9790

Cell b

11.9790

Cell c

4.8614

α Angle

90.00

β Angle

90.00

γ Angle

156.91

Space Group

Cmmm

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 17)

2θ	d (Å)	I	hkl
28.53	3.1287	1.1	(2,-1,1)
32.43	2.7608	100.0	(3,-2,1)
36.98	2.4307	19.0	(0,0,2)
37.52	2.3970	18.3	(1,1,0)
38.35	2.3474	16.4	(5,-5,0)
53.71	1.7067	13.1	(1,1,2)
54.33	1.6885	12.1	(5,-5,2)
54.73	1.6771	11.8	(6,-4,0)
63.79	1.4591	14.8	(3,-2,3)
64.51	1.4444	14.3	(4,-1,1)
65.63	1.4225	12.4	(8,-7,1)
67.90	1.3804	12.4	(6,-4,2)
78.74	1.2153	2.2	(0,0,4)
80.07	1.1985	2.1	(2,2,0)
82.12	1.1737	1.6	(10,-10,0)
88.40	1.1058	6.4	(4,-1,3)
89.41	1.0959	5.7	(8,-7,3)

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Energy Properties

Formation Energy/atom

-0.96361

eV/atom

Energy/atom

-35.23691

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-35.2369

eV/atom

Volume/atom

22.79

Å³

c/a Ratio

0.4058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.583

Element Family

Lanthanide

Solute Fraction

0.417

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1187

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3012

J/mol·K

Ω Parameter

1.3175

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.643%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7623

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.596

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwju

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249110

Reference Citation

The crystal structure and related material properties of Yb7Sn(PbN)2 were obtained from the Materials Project database (MP-ID: mp-3249110, 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_Yb7Sn(PbN)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.97901988
_cell_length_b   11.97901974
_cell_length_c   4.86135406
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   156.91458533
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb7Sn(PbN)2
_chemical_formula_sum   'Yb7 Sn1 Pb2 N2'
_cell_volume   273.52682942
_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  0.00000000  1.0
  Yb  Yb1  1  0.80179188  0.19820812  0.00000000  1.0
  Yb  Yb2  1  0.59689437  0.40310563  0.00000000  1.0
  Yb  Yb3  1  0.40310563  0.59689437  0.00000000  1.0
  Yb  Yb4  1  0.19820812  0.80179188  0.00000000  1.0
  Yb  Yb5  1  0.90487673  0.09512327  0.50000100  1.0
  Yb  Yb6  1  0.09512327  0.90487673  0.50000100  1.0
  Sn  Sn7  1  0.50000000  0.50000000  0.50000100  1.0
  Pb  Pb8  1  0.70423460  0.29576540  0.50000100  1.0
  Pb  Pb9  1  0.29576540  0.70423460  0.50000100  1.0
  N  N10  1  0.89633686  0.10366314  0.00000000  1.0
  N  N11  1  0.10366314  0.89633686  0.00000000  1.0

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