Er5Sn3N

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294239 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Er5Sn3N

MP-ID

mp-3294239

Elements

Sites

Density

9.4401

g/cm³

Volume

424.43

Å³

Cell a

8.7691

Cell b

8.7691

Cell c

6.3733

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
20.25	4.3846	4.6	(2,-1,-1,0)
28.00	3.1866	13.6	(0,0,0,2)
30.42	2.9384	24.5	(1,0,-1,2)
31.16	2.8704	36.1	(3,-1,-2,0)
34.26	2.6172	100.0	(3,-1,-2,1)
34.80	2.5778	57.9	(2,-1,-1,2)
35.46	2.5314	19.7	(3,0,-3,0)
36.82	2.4410	7.6	(2,0,-2,2)
42.38	2.1327	1.6	(3,-1,-2,2)
42.94	2.1063	2.6	(3,1,-4,0)
42.94	2.1063	5.2	(4,-1,-3,0)
43.66	2.0731	17.2	(4,-2,-2,1)
45.35	1.9999	1.8	(4,-1,-3,1)
45.78	1.9821	3.2	(3,0,-3,2)
50.53	1.8061	18.5	(4,-2,-2,2)
53.68	1.7076	28.3	(3,-1,-2,3)
54.61	1.6806	1.3	(5,-2,-3,1)
55.45	1.6572	14.4	(5,-1,-4,0)
56.41	1.6310	9.1	(4,0,-4,2)
57.87	1.5933	9.9	(0,0,0,4)
60.57	1.5287	2.2	(5,-2,-3,2)
60.57	1.5287	2.2	(5,-3,-2,2)
60.70	1.5256	6.6	(4,-2,-2,3)
61.00	1.5189	8.1	(5,0,-5,0)

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Energy Properties

Formation Energy/atom

-1.11117

eV/atom

Energy/atom

-29.22167

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.2217

eV/atom

Volume/atom

23.58

Å³

c/a Ratio

0.7268

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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

Er · 0.556

Element Family

Lanthanide

Solute Fraction

0.444

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

1.5209

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5824

smaller = more stable mixing

VEC

8.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.026

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.563

Family

Interstitial Alloy

Matrix Element

Er · 0.556

Related Tasks

Related computation task IDs (1)

aaahfldn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294239

Reference Citation

The crystal structure and related material properties of Er5Sn3N were obtained from the Materials Project database (MP-ID: mp-3294239, 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_Er5Sn3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76910318
_cell_length_b   8.76910317
_cell_length_c   6.37328599
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er5Sn3N
_chemical_formula_sum   'Er10 Sn6 N2'
_cell_volume   424.42837912
_cell_formula_units_Z   2
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  0.66666700  0.33333300  0.00000000  1.0
  Er  Er1  1  0.33333300  0.66666700  0.00000000  1.0
  Er  Er2  1  0.33333300  0.66666700  0.50000000  1.0
  Er  Er3  1  0.66666700  0.33333300  0.50000000  1.0
  Er  Er4  1  0.78637018  0.78637018  0.75000000  1.0
  Er  Er5  1  0.21362982  0.00000000  0.75000000  1.0
  Er  Er6  1  0.00000000  0.21362982  0.75000000  1.0
  Er  Er7  1  0.21362982  0.21362982  0.25000000  1.0
  Er  Er8  1  0.78637018  1.00000000  0.25000000  1.0
  Er  Er9  1  1.00000000  0.78637018  0.25000000  1.0
  Sn  Sn10  1  0.40239209  0.40239209  0.75000000  1.0
  Sn  Sn11  1  0.59760791  1.00000000  0.75000000  1.0
  Sn  Sn12  1  1.00000000  0.59760791  0.75000000  1.0
  Sn  Sn13  1  0.59760791  0.59760791  0.25000000  1.0
  Sn  Sn14  1  0.40239209  0.00000000  0.25000000  1.0
  Sn  Sn15  1  0.00000000  0.40239209  0.25000000  1.0
  N  N16  1  0.00000000  0.00000000  0.00000000  1.0
  N  N17  1  0.00000000  0.00000000  0.50000000  1.0

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