Er2NiSn6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079596 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Er2NiSn6

MP-ID

mp-1079596

Elements

Sites

Density

8.5997

g/cm³

Volume

213.46

Å³

Cell a

11.5277

Cell b

11.5277

Cell c

4.3655

α Angle

90.00

β Angle

90.00

γ Angle

158.41

Space Group

Cmmm

Point Group

mmm

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
23.74	3.7482	9.2	(2,-1,0)
25.77	3.4572	11.1	(2,-2,1)
29.36	3.0422	6.1	(1,0,1)
31.33	2.8553	4.9	(3,-3,1)
31.46	2.8438	62.6	(2,-1,1)
31.60	2.8309	32.7	(4,-4,0)
34.64	2.5892	2.7	(4,-3,0)
35.32	2.5413	100.0	(3,-2,1)
37.88	2.3752	2.5	(4,-4,1)
40.51	2.2270	12.3	(4,-3,1)
41.36	2.1828	29.9	(0,0,2)
41.54	2.1741	11.0	(5,-4,0)
41.84	2.1590	28.9	(1,1,0)
45.10	2.0103	2.6	(5,-5,1)
46.67	1.9462	5.2	(5,-4,1)
48.22	1.8873	1.5	(6,-6,0)
48.25	1.8862	2.6	(2,-1,2)
49.02	1.8584	2.2	(6,-5,0)
49.79	1.8313	3.7	(3,-1,1)
52.85	1.7323	3.9	(6,-6,1)
52.97	1.7286	15.8	(4,-4,2)
53.19	1.7221	2.3	(4,-2,1)
53.37	1.7167	15.4	(5,-3,0)
53.60	1.7099	4.1	(6,-5,1)

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Energy Properties

Formation Energy/atom

-0.43305

eV/atom

Energy/atom

-4.76339

eV/atom

Energy above Hull

0.0002

eV/atom

Uncorrected Energy

-25.8226

eV/atom

Volume/atom

23.72

Å³

c/a Ratio

0.3787

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

Sn · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

1.2293

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.305%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2968

smaller = more stable mixing

VEC

6.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.333

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.743

Family

Sn-rich Multi-Component

Matrix Element

Sn · 0.667

Related Tasks

Related computation task IDs (5)

aaadncei aaadsvvs aaaekvot aaaetzku aaafchzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079596

Reference Citation

The crystal structure and related material properties of Er2NiSn6 were obtained from the Materials Project database (MP-ID: mp-1079596, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Er2NiSn6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.52767368
_cell_length_b   11.52767368
_cell_length_c   4.36553892
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   158.41045933
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er2NiSn6
_chemical_formula_sum   'Er2 Ni1 Sn6'
_cell_volume   213.45960656
_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
  Er  Er0  1  0.17667706  0.82332294  0.00000000  1.0
  Er  Er1  1  0.82332294  0.17667706  0.00000000  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Sn  Sn3  1  0.43073722  0.56926278  -0.00000000  1.0
  Sn  Sn4  1  0.56926278  0.43073722  -0.00000000  1.0
  Sn  Sn5  1  0.06973065  0.93026935  0.50000000  1.0
  Sn  Sn6  1  0.93026935  0.06973065  0.50000000  1.0
  Sn  Sn7  1  0.70592019  0.29407981  0.50000000  1.0
  Sn  Sn8  1  0.29407981  0.70592019  0.50000000  1.0

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