Ca2(Fe2O3)11

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-653005 · Space group: R32 (#155)

Materials Project API

Basic Information

Formula

Ca2(Fe2O3)11

MP-ID

mp-653005

Elements

Sites

Density

4.6529

g/cm³

Volume

655.50

Å³

Cell a

21.2799

Cell b

21.2799

Cell c

21.2799

α Angle

16.22

β Angle

16.22

γ Angle

16.22

Space Group

R32

Point Group

Crystal System

Trigonal

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
4.21	20.9957	28.0	(1,1,1)
16.89	5.2489	4.7	(4,4,4)
17.11	5.1822	9.1	(1,0,0)
17.28	5.1303	14.9	(1,1,0)
18.46	4.8064	9.5	(2,2,1)
19.72	4.5021	2.5	(3,2,2)
22.17	4.0099	2.4	(4,3,3)
23.11	3.8495	2.8	(4,4,3)
26.19	3.4023	9.4	(5,5,4)
28.44	3.1386	1.7	(6,5,5)
29.60	3.0175	22.4	(6,6,5)
29.76	3.0021	45.4	(1,0,-1)
29.79	2.9994	5.9	(7,7,7)
30.07	2.9719	18.2	(2,1,0)
30.98	2.8864	6.4	(3,2,1)
30.98	2.8864	3.2	(2,1,3)
32.02	2.7953	22.9	(7,6,6)
32.45	2.7590	6.8	(4,3,2)
34.16	2.6245	23.9	(8,8,8)
34.41	2.6060	100.0	(5,4,3)
34.41	2.6060	50.0	(4,3,5)
34.62	2.5911	7.9	(2,0,0)
34.62	2.5911	4.0	(0,0,2)
35.25	2.5462	27.4	(3,1,1)

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Energy Properties

Formation Energy/atom

-1.72674

eV/atom

Energy/atom

-7.93085

eV/atom

Energy above Hull

0.0670

eV/atom

Uncorrected Energy

-6.6624

eV/atom

Volume/atom

11.50

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

105.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.161710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.579

Element Family

Metalloid-Nonmetal

Solute Fraction

0.421

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8014

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6629

J/mol·K

Ω Parameter

4.7344

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.782%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8423

smaller = more stable mixing

VEC

5.474

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.083

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7295

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.498

Family

O-rich Multi-Component

Matrix Element

O · 0.579

Related Tasks

Related computation task IDs (2)

aaacbfhv aaaedkpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-653005

Reference Citation

The crystal structure and related material properties of Ca2(Fe2O3)11 were obtained from the Materials Project database (MP-ID: mp-653005, 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_Ca2(Fe2O3)11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   21.27992237
_cell_length_b   21.27992237
_cell_length_c   21.27992209
_cell_angle_alpha   16.22030269
_cell_angle_beta   16.22030269
_cell_angle_gamma   16.22030337
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2(Fe2O3)11
_chemical_formula_sum   'Ca2 Fe22 O33'
_cell_volume   655.49699548
_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
  Ca  Ca0  1  0.95135200  0.95135200  0.95135200  1.0
  Ca  Ca1  1  0.04864800  0.04864800  0.04864800  1.0
  Fe  Fe2  1  0.00032800  0.99967200  0.50000000  1.0
  Fe  Fe3  1  0.42367800  0.40621900  0.90939700  1.0
  Fe  Fe4  1  0.20586900  0.20586900  0.20586900  1.0
  Fe  Fe5  1  0.79413100  0.79413100  0.79413100  1.0
  Fe  Fe6  1  0.57632200  0.09060300  0.59378100  1.0
  Fe  Fe7  1  0.99967200  0.50000000  0.00032800  1.0
  Fe  Fe8  1  0.11727200  0.11727200  0.11727200  1.0
  Fe  Fe9  1  0.53013800  0.53013800  0.53013800  1.0
  Fe  Fe10  1  0.09060300  0.59378100  0.57632200  1.0
  Fe  Fe11  1  0.00000000  0.66532300  0.33467700  1.0
  Fe  Fe12  1  0.46986200  0.46986200  0.46986200  1.0
  Fe  Fe13  1  0.38026300  0.38026300  0.38026300  1.0
  Fe  Fe14  1  0.33467700  0.00000000  0.66532300  1.0
  Fe  Fe15  1  0.61973700  0.61973700  0.61973700  1.0
  Fe  Fe16  1  0.70361300  0.70361300  0.70361300  1.0
  Fe  Fe17  1  0.90939700  0.42367800  0.40621900  1.0
  Fe  Fe18  1  0.66532300  0.33467700  0.00000000  1.0
  Fe  Fe19  1  0.29638700  0.29638700  0.29638700  1.0
  Fe  Fe20  1  0.88272800  0.88272800  0.88272800  1.0
  Fe  Fe21  1  0.40621900  0.90939700  0.42367800  1.0
  Fe  Fe22  1  0.50000000  0.00032800  0.99967200  1.0
  Fe  Fe23  1  0.59378100  0.57632200  0.09060300  1.0
  O  O24  1  0.85348000  0.85348000  0.85348000  1.0
  O  O25  1  0.33012500  0.33012500  0.33012500  1.0
  O  O26  1  0.26683200  0.70116400  0.24012800  1.0
  O  O27  1  0.14652000  0.14652000  0.14652000  1.0
  O  O28  1  0.65394100  0.65461500  0.12885000  1.0
  O  O29  1  0.35457100  0.95583200  0.59332400  1.0
  O  O30  1  0.12885000  0.65394100  0.65461500  1.0
  O  O31  1  0.29883600  0.73316800  0.75987200  1.0
  O  O32  1  0.95583200  0.59332400  0.35457100  1.0
  O  O33  1  0.64542900  0.40667600  0.04416800  1.0
  O  O34  1  0.07069100  0.07334800  0.53683300  1.0
  O  O35  1  0.46316700  0.92665200  0.92930900  1.0
  O  O36  1  0.40667600  0.04416800  0.64542900  1.0
  O  O37  1  0.53683300  0.07069100  0.07334800  1.0
  O  O38  1  0.92665200  0.92930900  0.46316700  1.0
  O  O39  1  0.70116400  0.24012800  0.26683200  1.0
  O  O40  1  0.75987200  0.29883600  0.73316800  1.0
  O  O41  1  0.92930900  0.46316700  0.92665200  1.0
  O  O42  1  0.00000000  0.00000000  0.00000000  1.0
  O  O43  1  0.59332400  0.35457100  0.95583200  1.0
  O  O44  1  0.24012800  0.26683200  0.70116400  1.0
  O  O45  1  0.66987500  0.66987500  0.66987500  1.0
  O  O46  1  0.04416800  0.64542900  0.40667600  1.0
  O  O47  1  0.26380300  0.26380300  0.26380300  1.0
  O  O48  1  0.34605900  0.87115000  0.34538500  1.0
  O  O49  1  0.07334800  0.53683300  0.07069100  1.0
  O  O50  1  0.65461500  0.12885000  0.65394100  1.0
  O  O51  1  0.56080800  0.56080800  0.56080800  1.0
  O  O52  1  0.34538500  0.34605900  0.87115000  1.0
  O  O53  1  0.87115000  0.34538500  0.34605900  1.0
  O  O54  1  0.73316800  0.75987200  0.29883600  1.0
  O  O55  1  0.73619700  0.73619700  0.73619700  1.0
  O  O56  1  0.43919200  0.43919200  0.43919200  1.0

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