Yb7Sn2HgN2

High-Entropy Materials HEA

MP-ID: mp-3247934 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb7Sn2HgN2

MP-ID

mp-3247934

Elements

Sites

Density

10.3740

g/cm³

Volume

268.48

Å³

Cell a

12.0526

Cell b

12.0526

Cell c

4.7466

α Angle

90.00

β Angle

90.00

γ Angle

157.08

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
18.91	4.6930	2.1	(1,0,0)
22.58	3.9375	1.2	(3,-3,0)
32.63	2.7442	100.0	(3,-2,1)
32.63	2.7442	100.0	(2,-3,1)
37.57	2.3942	36.9	(1,1,0)
37.91	2.3733	36.0	(0,0,2)
38.09	2.3625	34.7	(5,-5,0)
54.44	1.6855	25.5	(1,1,2)
54.57	1.6816	12.3	(6,-4,0)
54.57	1.6816	12.3	(4,-6,0)
54.83	1.6743	24.3	(5,-5,2)
64.69	1.4408	14.4	(4,-1,1)
64.69	1.4408	14.4	(1,-4,1)
65.16	1.4317	28.2	(3,-2,3)
65.40	1.4269	13.3	(8,-7,1)
65.40	1.4269	13.3	(7,-8,1)
68.37	1.3721	12.6	(6,-4,2)
68.37	1.3721	12.6	(4,-6,2)
80.18	1.1971	4.2	(2,2,0)
81.03	1.1866	4.1	(0,0,4)
81.48	1.1812	3.7	(10,-10,0)
89.69	1.0932	6.4	(4,-1,3)
89.69	1.0932	6.4	(1,-4,3)
89.91	1.0911	6.0	(9,-6,1)

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Energy Properties

Formation Energy/atom

-1.02062

eV/atom

Energy/atom

-32.08923

eV/atom

Energy above Hull

0.0213

eV/atom

Uncorrected Energy

-32.0892

eV/atom

Volume/atom

22.37

Å³

c/a Ratio

0.3938

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

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

0.8991

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.640%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7243

smaller = more stable mixing

VEC

10.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.802

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuqo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247934

Reference Citation

The crystal structure and related material properties of Yb7Sn2HgN2 were obtained from the Materials Project database (MP-ID: mp-3247934, 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_Yb7Sn2HgN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.05261072
_cell_length_b   12.05260934
_cell_length_c   4.74657947
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   157.08425422
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb7Sn2HgN2
_chemical_formula_sum   'Yb7 Sn2 Hg1 N2'
_cell_volume   268.48088016
_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  0.90249322  0.09750678  0.00000000  1.0
  Yb  Yb1  1  0.69714238  0.30285762  0.00000000  1.0
  Yb  Yb2  1  0.50061477  0.49938523  0.00000000  1.0
  Yb  Yb3  1  0.30079309  0.69920691  0.00000000  1.0
  Yb  Yb4  1  0.10003676  0.89996324  0.00000000  1.0
  Yb  Yb5  1  0.59857347  0.40142653  0.50000000  1.0
  Yb  Yb6  1  0.40195971  0.59804029  0.50000000  1.0
  Sn  Sn7  1  0.00002226  0.99997774  0.50000000  1.0
  Sn  Sn8  1  0.20443577  0.79556323  0.50000000  1.0
  Hg  Hg9  1  0.79581158  0.20418742  0.50000000  1.0
  N  N10  1  0.60325012  0.39674888  0.00000000  1.0
  N  N11  1  0.39486486  0.60513414  0.00000000  1.0

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