Er6Zn23P

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296857 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Er6Zn23P

MP-ID

mp-3296857

Elements

Sites

Density

8.5017

g/cm³

Volume

495.90

Å³

Cell a

8.8846

Cell b

8.8845

Cell c

8.8846

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
12.20	7.2543	1.1	(0,0,1)
12.20	7.2543	1.1	(1,0,0)
12.20	7.2542	1.1	(0,1,0)
12.20	7.2542	1.1	(1,1,1)
19.99	4.4423	2.4	(1,0,-1)
19.99	4.4423	2.4	(0,1,-1)
19.99	4.4423	2.4	(1,-1,0)
19.99	4.4423	2.4	(1,1,2)
19.99	4.4423	2.4	(2,1,1)
19.99	4.4423	2.4	(1,2,1)
24.54	3.6271	20.4	(0,0,2)
24.54	3.6271	20.4	(2,0,0)
24.54	3.6271	20.4	(0,2,0)
24.54	3.6271	20.4	(2,2,2)
28.41	3.1412	25.2	(2,2,0)
28.41	3.1412	25.2	(0,2,2)
28.41	3.1412	25.2	(2,0,2)
31.02	2.8826	5.9	(1,0,-2)
31.02	2.8826	5.9	(2,0,-1)
31.02	2.8826	5.9	(0,1,-2)
31.02	2.8826	5.9	(2,-1,0)
31.02	2.8826	5.9	(1,1,3)
31.02	2.8826	5.9	(3,1,1)
31.02	2.8825	5.9	(0,2,-1)

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Energy Properties

Formation Energy/atom

-0.44891

eV/atom

Energy/atom

-14.36553

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.3655

eV/atom

Volume/atom

16.53

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

0.033

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

1.4035

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.262%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1981

smaller = more stable mixing

VEC

11.767

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.414

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5816

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.786

Family

Zn-based Alloy

Matrix Element

Zn · 0.767

Related Tasks

Related computation task IDs (1)

aaahfpaf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296857

Reference Citation

The crystal structure and related material properties of Er6Zn23P were obtained from the Materials Project database (MP-ID: mp-3296857, 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_Er6Zn23P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88457653
_cell_length_b   8.88453480
_cell_length_c   8.88457947
_cell_angle_alpha   60.00029993
_cell_angle_beta   60.00069512
_cell_angle_gamma   60.00026229
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Er6Zn23P
_chemical_formula_sum   'Er6 Zn23 P1'
_cell_volume   495.90379406
_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  0.71256384  0.28743516  0.28743916  1.0
  Er  Er1  1  0.71256084  0.28743916  0.71256084  1.0
  Er  Er2  1  0.71256284  0.71256284  0.28743716  1.0
  Er  Er3  1  0.28743616  0.71256484  0.71256084  1.0
  Er  Er4  1  0.28743916  0.71256084  0.28743916  1.0
  Er  Er5  1  0.28743716  0.28743716  0.71256284  1.0
  Zn  Zn6  1  0.62680330  0.12439890  0.12439890  1.0
  Zn  Zn7  1  0.12439690  0.62680330  0.12439890  1.0
  Zn  Zn8  1  0.12439890  0.12439990  0.62680330  1.0
  Zn  Zn9  1  0.12439890  0.12439990  0.12439990  1.0
  Zn  Zn10  1  0.37319670  0.87560110  0.87560110  1.0
  Zn  Zn11  1  0.87560310  0.37319670  0.87560110  1.0
  Zn  Zn12  1  0.87560110  0.87560010  0.37319670  1.0
  Zn  Zn13  1  0.87560110  0.87560010  0.87560010  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  0.01535393  0.32821569  0.32821569  1.0
  Zn  Zn22  1  0.32821569  0.01535293  0.32821569  1.0
  Zn  Zn23  1  0.32821469  0.32821769  0.01535293  1.0
  Zn  Zn24  1  0.32821569  0.32821469  0.32821469  1.0
  Zn  Zn25  1  0.98464607  0.67178431  0.67178431  1.0
  Zn  Zn26  1  0.67178431  0.98464707  0.67178431  1.0
  Zn  Zn27  1  0.67178531  0.67178231  0.98464707  1.0
  Zn  Zn28  1  0.67178431  0.67178531  0.67178531  1.0
  P  P29  1  0.50000000  0.50000000  0.50000000  1.0

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