Yb4InSnN2

High-Entropy Materials HEA

MP-ID: mp-3248637 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Yb4InSnN2

MP-ID

mp-3248637

Elements

Sites

Density

9.7536

g/cm³

Volume

162.37

Å³

Cell a

9.9274

Cell b

9.9274

Cell c

4.8708

α Angle

90.00

β Angle

90.00

γ Angle

160.23

Space Group

Amm2

Point Group

mm2

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
9.04	9.7801	15.9	(1,-1,0)
20.37	4.3600	4.8	(1,-1,1)
27.36	3.2600	3.9	(3,-3,0)
29.57	3.0206	4.8	(2,-1,0)
32.38	2.7646	100.0	(1,0,1)
33.06	2.7092	96.9	(3,-3,1)
34.91	2.5698	47.2	(3,-2,0)
34.95	2.5670	6.4	(2,-1,1)
36.76	2.4450	1.5	(4,-4,0)
36.91	2.4354	43.5	(0,0,2)
38.08	2.3633	1.0	(1,-1,2)
39.65	2.2729	7.8	(3,-2,1)
41.80	2.1609	24.9	(4,-3,0)
45.94	1.9753	2.0	(4,-3,1)
46.55	1.9511	1.9	(3,-3,2)
47.99	1.8959	2.7	(2,-1,2)
51.71	1.7677	30.7	(3,-2,2)
53.08	1.7255	1.1	(4,-4,2)
53.42	1.7151	4.7	(5,-4,1)
53.79	1.7042	14.7	(1,1,0)
56.45	1.6300	9.5	(6,-6,0)
56.97	1.6164	20.0	(4,-3,2)
58.55	1.5765	1.7	(6,-5,0)
58.55	1.5765	1.7	(5,-6,0)

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Energy Properties

Formation Energy/atom

-1.20973

eV/atom

Energy/atom

-27.67221

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.6722

eV/atom

Volume/atom

20.30

Å³

c/a Ratio

0.4906

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0014

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 · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.6627

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.563%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7951

smaller = more stable mixing

VEC

9.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.365

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvrp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248637

Reference Citation

The crystal structure and related material properties of Yb4InSnN2 were obtained from the Materials Project database (MP-ID: mp-3248637, 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_Yb4InSnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.92743123
_cell_length_b   9.92743106
_cell_length_c   4.87083842
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   160.23066151
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4InSnN2
_chemical_formula_sum   'Yb4 In1 Sn1 N2'
_cell_volume   162.36604813
_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  0.21844086  0.78155914  0.75000000  1.0
  Yb  Yb1  1  0.78167423  0.21832577  0.25000000  1.0
  Yb  Yb2  1  0.38057547  0.61942453  0.75000000  1.0
  Yb  Yb3  1  0.61971045  0.38028955  0.25000000  1.0
  In  In4  1  0.95694663  0.04305337  0.25000000  1.0
  Sn  Sn5  1  0.04182326  0.95817674  0.75000000  1.0
  N  N6  1  0.80110191  0.19889809  0.75000000  1.0
  N  N7  1  0.19972719  0.80027281  0.25000000  1.0

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