HoZn(FeO3)2

High-Entropy Materials HEA

MP-ID: mp-1041163 · Space group: Pmn2_1 (#31)

Materials Project API

Basic Information

Formula

HoZn(FeO3)2

MP-ID

mp-1041163

Elements

Sites

Density

6.7269

g/cm³

Volume

216.26

Å³

Cell a

5.2105

Cell b

5.4468

Cell c

7.6198

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmn2_1

Point Group

mm2

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
16.27	5.4468	2.3	(0,1,0)
20.04	4.4311	11.3	(0,1,1)
20.65	4.3011	14.7	(1,0,1)
23.35	3.8099	6.4	(0,0,2)
23.63	3.7652	8.4	(1,1,0)
26.40	3.3756	13.4	(1,1,1)
28.59	3.1220	2.7	(0,1,2)
32.89	2.7234	19.9	(0,2,0)
33.46	2.6781	100.0	(1,1,2)
34.42	2.6053	22.6	(2,0,0)
34.99	2.5645	7.0	(0,2,1)
37.25	2.4136	5.0	(1,2,0)
39.13	2.3020	2.2	(0,1,3)
39.15	2.3009	1.6	(1,2,1)
39.47	2.2831	3.8	(1,0,3)
40.15	2.2459	7.8	(2,1,1)
40.72	2.2156	4.2	(0,2,2)
42.01	2.1505	6.6	(2,0,2)
42.95	2.1056	6.4	(1,1,3)
44.43	2.0389	4.0	(1,2,2)
45.34	2.0003	2.0	(2,1,2)
47.74	1.9050	14.3	(0,0,4)
48.35	1.8826	19.0	(2,2,0)
49.04	1.8575	5.7	(0,2,3)

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Energy Properties

Formation Energy/atom

-2.13045

eV/atom

Energy/atom

-7.37897

eV/atom

Energy above Hull

0.0980

eV/atom

Uncorrected Energy

-6.5156

eV/atom

Volume/atom

10.81

Å³

c/a Ratio

1.4624

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.083230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

18.0426

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.911%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8978

smaller = more stable mixing

VEC

6.300

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachgex aaaeahig

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1041163

Reference Citation

The crystal structure and related material properties of HoZn(FeO3)2 were obtained from the Materials Project database (MP-ID: mp-1041163, 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

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Raw CIF Data

# generated using pymatgen
data_HoZn(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21053700
_cell_length_b   5.44679100
_cell_length_c   7.61979100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoZn(FeO3)2
_chemical_formula_sum   'Ho2 Zn2 Fe4 O12'
_cell_volume   216.25504843
_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
  Ho  Ho0  1  0.01698100  0.68204300  0.00000000  1.0
  Ho  Ho1  1  0.51698100  0.31795700  0.50000000  1.0
  Zn  Zn2  1  0.49094200  0.21213400  0.00000000  1.0
  Zn  Zn3  1  0.99094200  0.78786600  0.50000000  1.0
  Fe  Fe4  1  0.00098600  0.23784700  0.75003400  1.0
  Fe  Fe5  1  0.00098600  0.23784700  0.24996600  1.0
  Fe  Fe6  1  0.50098600  0.76215300  0.25003400  1.0
  Fe  Fe7  1  0.50098600  0.76215300  0.74996600  1.0
  O  O8  1  0.10789100  0.19925600  0.50000000  1.0
  O  O9  1  0.19532400  0.94504700  0.81171400  1.0
  O  O10  1  0.19532400  0.94504700  0.18828600  1.0
  O  O11  1  0.30924900  0.43859800  0.81093800  1.0
  O  O12  1  0.30924900  0.43859800  0.18906200  1.0
  O  O13  1  0.37189700  0.71372700  0.50000000  1.0
  O  O14  1  0.60789100  0.80074400  0.00000000  1.0
  O  O15  1  0.69532400  0.05495300  0.31171400  1.0
  O  O16  1  0.69532400  0.05495300  0.68828600  1.0
  O  O17  1  0.80924900  0.56140200  0.68906200  1.0
  O  O18  1  0.80924900  0.56140200  0.31093800  1.0
  O  O19  1  0.87189700  0.28627300  0.00000000  1.0

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