InFe11O16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-759922 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

InFe11O16

MP-ID

mp-759922

Elements

Sites

Density

5.1114

g/cm³

Volume

640.07

Å³

Cell a

10.5134

Cell b

10.5134

Cell c

6.1092

α Angle

90.00

β Angle

90.00

γ Angle

108.58

Space Group

Cmcm

Point Group

mmm

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
8.87	9.9655	2.2	(1,0,0)
10.36	8.5366	1.7	(1,-1,0)
14.43	6.1366	2.5	(1,1,0)
17.02	5.2084	7.4	(1,0,1)
17.17	5.1630	3.2	(2,-1,0)
17.80	4.9828	3.7	(2,0,0)
17.85	4.9680	3.1	(1,-1,1)
23.03	3.8613	2.6	(2,0,1)
25.46	3.4989	2.1	(2,-2,1)
26.74	3.3338	2.5	(2,1,1)
26.84	3.3218	1.2	(3,0,0)
27.11	3.2897	1.4	(3,-2,0)
29.10	3.0683	17.8	(2,2,0)
29.24	3.0546	17.6	(0,0,2)
29.38	3.0396	69.5	(3,-1,1)
34.10	2.6289	1.7	(2,-1,2)
34.35	2.6106	100.0	(3,1,1)
34.44	2.6042	99.8	(2,0,2)
34.75	2.5815	47.6	(4,-2,0)
34.78	2.5794	46.8	(3,-3,1)
36.05	2.4914	9.7	(4,0,0)
36.16	2.4840	10.5	(2,-2,2)
39.04	2.3069	1.1	(4,0,1)
39.93	2.2577	1.3	(3,2,1)

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Energy Properties

Formation Energy/atom

-1.60067

eV/atom

Energy/atom

-7.85412

eV/atom

Energy above Hull

0.0676

eV/atom

Uncorrected Energy

-6.5753

eV/atom

Volume/atom

11.43

Å³

c/a Ratio

0.5811

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

102.0003

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.159360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8058

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6997

J/mol·K

Ω Parameter

3.2880

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.158%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7989

smaller = more stable mixing

VEC

5.536

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.545

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7335

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.494

Family

O-rich Multi-Component

Matrix Element

O · 0.571

Related Tasks

Related computation task IDs (2)

aaabzabw aaaegfvf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759922

Reference Citation

The crystal structure and related material properties of InFe11O16 were obtained from the Materials Project database (MP-ID: mp-759922, 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_InFe11O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.51338500
_cell_length_b   10.51338500
_cell_length_c   6.10917000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   108.57815350
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InFe11O16
_chemical_formula_sum   'In2 Fe22 O32'
_cell_volume   640.06675420
_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
  In  In0  1  0.81310600  0.18689400  0.75000000  1.0
  In  In1  1  0.18689400  0.81310600  0.25000000  1.0
  Fe  Fe2  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe4  1  0.31254100  0.18737200  0.25000000  1.0
  Fe  Fe5  1  0.81262800  0.68745900  0.25000000  1.0
  Fe  Fe6  1  0.25190400  0.00145400  0.75000000  1.0
  Fe  Fe7  1  0.99854600  0.74809600  0.75000000  1.0
  Fe  Fe8  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe9  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe10  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe11  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe12  1  0.31412900  0.68587100  0.75000000  1.0
  Fe  Fe13  1  0.50545300  0.74757700  0.25000000  1.0
  Fe  Fe14  1  0.25242300  0.49454700  0.25000000  1.0
  Fe  Fe15  1  0.74809600  0.99854600  0.25000000  1.0
  Fe  Fe16  1  0.00145400  0.25190400  0.25000000  1.0
  Fe  Fe17  1  0.18737200  0.31254100  0.75000000  1.0
  Fe  Fe18  1  0.68745900  0.81262800  0.75000000  1.0
  Fe  Fe19  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe20  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe21  1  0.74757700  0.50545300  0.75000000  1.0
  Fe  Fe22  1  0.49454700  0.25242300  0.75000000  1.0
  Fe  Fe23  1  0.68587100  0.31412900  0.25000000  1.0
  O  O24  1  0.88487000  0.11513000  0.48268500  1.0
  O  O25  1  0.88487000  0.11513000  0.01731500  1.0
  O  O26  1  0.11845300  0.11485800  0.25000000  1.0
  O  O27  1  0.88514200  0.88154700  0.25000000  1.0
  O  O28  1  0.11485800  0.11845300  0.75000000  1.0
  O  O29  1  0.88154700  0.88514200  0.75000000  1.0
  O  O30  1  0.11513000  0.88487000  0.51731500  1.0
  O  O31  1  0.11513000  0.88487000  0.98268500  1.0
  O  O32  1  0.38112800  0.12594500  0.50895200  1.0
  O  O33  1  0.87405500  0.61887200  0.99104800  1.0
  O  O34  1  0.87405500  0.61887200  0.50895200  1.0
  O  O35  1  0.38112800  0.12594500  0.99104800  1.0
  O  O36  1  0.60387000  0.12298200  0.75000000  1.0
  O  O37  1  0.37598900  0.87911900  0.75000000  1.0
  O  O38  1  0.12088100  0.62401100  0.75000000  1.0
  O  O39  1  0.87701800  0.39613000  0.75000000  1.0
  O  O40  1  0.39613000  0.87701800  0.25000000  1.0
  O  O41  1  0.62401100  0.12088100  0.25000000  1.0
  O  O42  1  0.12298200  0.60387000  0.25000000  1.0
  O  O43  1  0.87911900  0.37598900  0.25000000  1.0
  O  O44  1  0.61887200  0.87405500  0.00895200  1.0
  O  O45  1  0.12594500  0.38112800  0.00895200  1.0
  O  O46  1  0.61887200  0.87405500  0.49104800  1.0
  O  O47  1  0.12594500  0.38112800  0.49104800  1.0
  O  O48  1  0.37858200  0.62141800  0.47987500  1.0
  O  O49  1  0.37858200  0.62141800  0.02012500  1.0
  O  O50  1  0.37193500  0.38034700  0.25000000  1.0
  O  O51  1  0.61965300  0.62806500  0.25000000  1.0
  O  O52  1  0.62806500  0.61965300  0.75000000  1.0
  O  O53  1  0.38034700  0.37193500  0.75000000  1.0
  O  O54  1  0.62141800  0.37858200  0.52012500  1.0
  O  O55  1  0.62141800  0.37858200  0.97987500  1.0

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