Yb7In2SnN2

高熵材料 HEA

MP-ID: mp-3249967 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Yb7In2SnN2

MP-ID

mp-3249967

Elements

Sites

Density

9.5815

g/cm³

Volume

275.15

Å³

Cell a

12.2847

Cell b

12.2847

Cell c

4.7497

α Angle

90.00

β Angle

90.00

γ Angle

157.43

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 22)

2θ	d (Å)	I	hkl
7.34	12.0472	2.1	(1,-1,0)
18.68	4.7497	1.5	(0,0,1)
18.82	4.7156	1.4	(1,0,0)
29.12	3.0666	1.1	(3,-3,1)
32.36	2.7667	100.0	(3,-2,1)
37.32	2.4094	17.1	(5,-5,0)
37.40	2.4043	18.6	(1,1,0)
37.88	2.3749	18.0	(0,0,2)
53.87	1.7019	11.9	(6,-4,0)
54.23	1.6914	11.6	(5,-5,2)
54.29	1.6896	12.7	(1,1,2)
64.20	1.4507	11.8	(8,-7,1)
64.31	1.4485	14.1	(4,-1,1)
64.96	1.4356	13.7	(3,-2,3)
67.74	1.3834	11.9	(6,-4,2)
79.57	1.2047	1.4	(10,-10,0)
79.78	1.2021	2.1	(2,2,0)
80.97	1.1874	2.0	(0,0,4)
88.63	1.1036	2.6	(6,-9,1)
88.63	1.1036	2.6	(9,-6,1)
89.21	1.0978	5.1	(8,-7,3)
89.31	1.0968	6.1	(4,-1,3)

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Energy Properties

Formation Energy/atom

-1.00294

eV/atom

Energy/atom

-29.65849

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.6585

eV/atom

Volume/atom

22.93

Å³

c/a Ratio

0.3866

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Yb · 0.583

Element Family

Lanthanide

Solute Fraction

0.417

Interstitial Fraction

0.167

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

1.0221

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.487%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7124

smaller = more stable mixing

VEC

9.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.954

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8070

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxqt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249967

Reference Citation

The crystal structure and related material properties of Yb7In2SnN2 were obtained from the Materials Project database (MP-ID: mp-3249967, 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_Yb7In2SnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.28473270
_cell_length_b   12.28473283
_cell_length_c   4.74974202
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   157.42729599
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb7In2SnN2
_chemical_formula_sum   'Yb7 In2 Sn1 N2'
_cell_volume   275.14977868
_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  0.80526596  0.19473204  0.00000000  1.0
  Yb  Yb2  1  0.59624677  0.40375123  0.00000000  1.0
  Yb  Yb3  1  0.40375123  0.59624677  0.00000000  1.0
  Yb  Yb4  1  0.19473204  0.80526596  0.00000000  1.0
  Yb  Yb5  1  0.90501159  0.09498741  0.49999900  1.0
  Yb  Yb6  1  0.09498741  0.90501159  0.49999900  1.0
  In  In7  1  0.70742311  0.29257589  0.49999900  1.0
  In  In8  1  0.29257589  0.70742311  0.49999900  1.0
  Sn  Sn9  1  0.49999900  0.49999900  0.49999900  1.0
  N  N10  1  0.89752727  0.10247173  0.00000000  1.0
  N  N11  1  0.10247173  0.89752727  0.00000000  1.0

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