Er6Zn21Rh2Se

High-Entropy Materials HEA

MP-ID: mp-3292860 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Er6Zn21Rh2Se

MP-ID

mp-3292860

Elements

Sites

Density

8.8889

g/cm³

Volume

497.27

Å³

Cell a

8.9344

Cell b

8.8133

Cell c

8.9344

α Angle

60.45

β Angle

59.10

γ Angle

60.45

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
12.19	7.2598	1.4	(1,0,0)
13.83	6.4021	1.2	(1,0,1)
19.88	4.4656	4.2	(2,1,1)
24.52	3.6299	7.9	(0,2,0)
24.52	3.6299	2.6	(2,0,0)
27.87	3.2011	8.1	(2,0,2)
28.65	3.1160	15.6	(2,2,0)
30.88	2.8956	4.4	(3,1,1)
31.24	2.8634	2.3	(2,0,-1)
31.42	2.8474	5.4	(3,1,2)
31.94	2.8017	4.4	(1,2,3)
31.94	2.8017	4.4	(3,2,1)
32.12	2.7870	4.7	(2,1,-1)
34.64	2.5899	4.6	(3,0,1)
35.12	2.5554	16.5	(3,1,0)
36.54	2.4591	13.3	(3,0,2)
37.15	2.4199	21.6	(3,0,0)
37.46	2.4010	24.8	(3,2,0)
40.40	2.2328	100.0	(4,2,2)
40.96	2.2033	47.6	(2,0,-2)
42.08	2.1474	1.7	(4,1,2)
42.35	2.1340	6.5	(3,0,3)
42.90	2.1084	1.6	(3,1,-1)
43.57	2.0773	10.0	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.53031

eV/atom

Energy/atom

-15.63895

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6390

eV/atom

Volume/atom

16.58

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

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 · 0.700

Element Family

3d-TM

Solute Fraction

0.300

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8655

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1955

J/mol·K

Ω Parameter

4.9324

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2949

smaller = more stable mixing

VEC

11.533

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.475

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6243

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjcm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292860

Reference Citation

The crystal structure and related material properties of Er6Zn21Rh2Se were obtained from the Materials Project database (MP-ID: mp-3292860, 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_Er6Zn21Rh2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.93440521
_cell_length_b   8.81326118
_cell_length_c   8.93440592
_cell_angle_alpha   60.44753351
_cell_angle_beta   59.10493357
_cell_angle_gamma   60.44753129
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6Zn21Rh2Se
_chemical_formula_sum   'Er6 Zn21 Rh2 Se1'
_cell_volume   497.27356225
_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  0.71959111  0.28040889  0.28040889  1.0
  Er  Er1  1  0.72022273  0.27977727  0.72022273  1.0
  Er  Er2  1  0.71959111  0.71959111  0.28040889  1.0
  Er  Er3  1  0.28040889  0.71959111  0.71959111  1.0
  Er  Er4  1  0.27977727  0.72022273  0.27977727  1.0
  Er  Er5  1  0.28040889  0.28040889  0.71959111  1.0
  Zn  Zn6  1  0.62200186  0.12489734  0.12820346  1.0
  Zn  Zn7  1  0.12489734  0.62200186  0.12489734  1.0
  Zn  Zn8  1  0.12820346  0.12489734  0.62200186  1.0
  Zn  Zn9  1  0.12489734  0.12820346  0.12489734  1.0
  Zn  Zn10  1  0.37799814  0.87510266  0.87179654  1.0
  Zn  Zn11  1  0.87510266  0.37799814  0.87510266  1.0
  Zn  Zn12  1  0.87179654  0.87510266  0.37799814  1.0
  Zn  Zn13  1  0.87510266  0.87179654  0.87510266  1.0
  Zn  Zn14  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn15  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn16  1  0.00000000  0.50000000  0.50000000  1.0
  Zn  Zn17  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn18  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn19  1  0.01269888  0.32991474  0.32747064  1.0
  Zn  Zn20  1  0.32991474  0.01269888  0.32991474  1.0
  Zn  Zn21  1  0.32747064  0.32991474  0.01269888  1.0
  Zn  Zn22  1  0.32991474  0.32747064  0.32991474  1.0
  Zn  Zn23  1  0.98730112  0.67008526  0.67252936  1.0
  Zn  Zn24  1  0.67008526  0.98730112  0.67008526  1.0
  Zn  Zn25  1  0.67252936  0.67008526  0.98730112  1.0
  Zn  Zn26  1  0.67008526  0.67252936  0.67008526  1.0
  Rh  Rh27  1  0.50000000  0.00000000  0.50000000  1.0
  Rh  Rh28  1  0.00000000  0.50000000  0.00000000  1.0
  Se  Se29  1  0.50000000  0.50000000  0.50000000  1.0

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