Er6Zn23S

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292382 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Er6Zn23S

MP-ID

mp-3292382

Elements

Sites

Density

8.5616

g/cm³

Volume

492.65

Å³

Cell a

8.8651

Cell b

8.8651

Cell c

8.8651

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
20.03	4.4325	2.3	(2,1,1)
24.60	3.6192	3.4	(0,0,2)
24.60	3.6192	10.1	(2,2,2)
28.48	3.1343	12.8	(2,2,0)
31.09	2.8762	10.4	(2,0,-1)
31.92	2.8034	10.2	(3,2,1)
35.06	2.5591	20.6	(3,1,0)
37.27	2.4128	60.7	(3,0,0)
40.71	2.2163	100.0	(4,2,2)
42.67	2.1192	2.7	(2,1,4)
42.67	2.1192	3.1	(4,2,1)
43.30	2.0895	14.1	(4,1,1)
45.77	1.9823	5.4	(4,3,1)
47.56	1.9119	1.3	(1,0,4)
47.56	1.9119	4.0	(4,4,3)
50.43	1.8096	2.0	(4,4,4)
52.10	1.7556	8.7	(5,2,2)
52.10	1.7556	2.9	(0,4,3)
52.64	1.7386	1.5	(5,3,2)
56.37	1.6322	4.7	(1,1,5)
56.37	1.6322	4.3	(5,4,2)
58.93	1.5671	7.2	(4,4,0)
60.44	1.5317	11.5	(5,2,0)
60.94	1.5204	1.4	(5,1,0)

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Energy Properties

Formation Energy/atom

-0.48736

eV/atom

Energy/atom

-14.37171

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3717

eV/atom

Volume/atom

16.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0003

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

Zn · 0.767

Element Family

3d-TM

Solute Fraction

0.233

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6390

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.3124

J/mol·K

Ω Parameter

0.9606

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.610%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2446

smaller = more stable mixing

VEC

11.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.002

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5816

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.775

Family

Zn-based Alloy

Matrix Element

Zn · 0.767

Related Tasks

Related computation task IDs (1)

aaahfikc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292382

Reference Citation

The crystal structure and related material properties of Er6Zn23S were obtained from the Materials Project database (MP-ID: mp-3292382, 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_Er6Zn23S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86508859
_cell_length_b   8.86508828
_cell_length_c   8.86508931
_cell_angle_alpha   59.99999970
_cell_angle_beta   60.00000084
_cell_angle_gamma   59.99999737
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6Zn23S
_chemical_formula_sum   'Er6 Zn23 S1'
_cell_volume   492.64519935
_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  0.71291587  0.28708413  0.28708413  1.0
  Er  Er1  1  0.71291587  0.28708413  0.71291587  1.0
  Er  Er2  1  0.71291587  0.71291587  0.28708413  1.0
  Er  Er3  1  0.28708413  0.71291587  0.71291587  1.0
  Er  Er4  1  0.28708413  0.71291587  0.28708413  1.0
  Er  Er5  1  0.28708413  0.28708413  0.71291587  1.0
  Zn  Zn6  1  0.62750667  0.12416478  0.12416478  1.0
  Zn  Zn7  1  0.12416478  0.62750667  0.12416478  1.0
  Zn  Zn8  1  0.12416478  0.12416478  0.62750667  1.0
  Zn  Zn9  1  0.12416478  0.12416478  0.12416478  1.0
  Zn  Zn10  1  0.37249333  0.87583522  0.87583522  1.0
  Zn  Zn11  1  0.87583522  0.37249333  0.87583522  1.0
  Zn  Zn12  1  0.87583522  0.87583522  0.37249333  1.0
  Zn  Zn13  1  0.87583522  0.87583522  0.87583522  1.0
  Zn  Zn14  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn15  1  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn16  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn17  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn18  1  0.00000000  0.50000000  0.00000000  1.0
  Zn  Zn19  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn20  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn21  1  0.01546730  0.32817757  0.32817757  1.0
  Zn  Zn22  1  0.32817757  0.01546730  0.32817757  1.0
  Zn  Zn23  1  0.32817757  0.32817757  0.01546730  1.0
  Zn  Zn24  1  0.32817757  0.32817757  0.32817757  1.0
  Zn  Zn25  1  0.98453270  0.67182243  0.67182243  1.0
  Zn  Zn26  1  0.67182243  0.98453270  0.67182243  1.0
  Zn  Zn27  1  0.67182243  0.67182243  0.98453270  1.0
  Zn  Zn28  1  0.67182243  0.67182243  0.67182243  1.0
  S  S29  1  0.50000000  0.50000000  0.50000000  1.0

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