Ca2Fe3O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1042899 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

Ca2Fe3O8

MP-ID

mp-1042899

Elements

Sites

Density

3.7132

g/cm³

Volume

336.02

Å³

Cell a

6.0559

Cell b

6.0559

Cell c

10.5797

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
16.76	5.2899	100.0	(0,0,0,2)
18.89	4.6989	26.1	(1,0,-1,1)
23.89	3.7244	51.6	(1,0,-1,2)
29.50	3.0280	2.7	(2,-1,-1,0)
30.55	2.9265	50.3	(1,0,-1,3)
33.89	2.6449	7.4	(0,0,0,4)
34.12	2.6279	67.7	(2,-1,-1,2)
34.19	2.6223	20.2	(2,0,-2,0)
35.26	2.5453	61.9	(2,0,-2,1)
38.31	2.3495	25.4	(2,0,-2,2)
42.98	2.1043	34.9	(2,0,-2,3)
45.54	1.9920	2.8	(2,-1,-1,4)
45.77	1.9823	1.1	(3,-1,-2,0)
46.27	1.9623	4.0	(1,0,-1,5)
48.91	1.8622	26.9	(2,0,-2,4)
49.08	1.8562	7.8	(3,-1,-2,2)
51.85	1.7633	1.8	(0,0,0,6)
52.99	1.7280	26.9	(3,-1,-2,3)
55.35	1.6599	15.4	(3,0,-3,2)
55.83	1.6467	60.2	(2,0,-2,5)
60.79	1.5238	1.2	(2,-1,-1,6)
61.22	1.5140	41.2	(4,-2,-2,0)
63.59	1.4632	7.7	(2,0,-2,6)
63.96	1.4555	11.4	(4,-2,-2,2)

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Energy Properties

Formation Energy/atom

-1.91164

eV/atom

Energy/atom

-7.21972

eV/atom

Energy above Hull

0.1309

eV/atom

Uncorrected Energy

-6.2763

eV/atom

Volume/atom

12.92

Å³

c/a Ratio

1.7470

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.071430

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9251

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6915

J/mol·K

Ω Parameter

1.6876

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.685%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9779

smaller = more stable mixing

VEC

4.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.840

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8421

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.453

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (2)

aaachivu aaadzakw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042899

Reference Citation

The crystal structure and related material properties of Ca2Fe3O8 were obtained from the Materials Project database (MP-ID: mp-1042899, 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_Ca2Fe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05589396
_cell_length_b   6.05589396
_cell_length_c   10.57972100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999956
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Fe3O8
_chemical_formula_sum   'Ca4 Fe6 O16'
_cell_volume   336.01709472
_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
  Ca  Ca0  1  0.66666700  0.33333300  0.02543500  1.0
  Ca  Ca1  1  0.33333300  0.66666700  0.52543500  1.0
  Ca  Ca2  1  0.66666700  0.33333300  0.42967000  1.0
  Ca  Ca3  1  0.33333300  0.66666700  0.92967000  1.0
  Fe  Fe4  1  0.67161400  0.83580700  0.24585500  1.0
  Fe  Fe5  1  0.83580700  0.16419300  0.74585500  1.0
  Fe  Fe6  1  0.16419300  0.32838600  0.24585500  1.0
  Fe  Fe7  1  0.83580700  0.67161400  0.74585500  1.0
  Fe  Fe8  1  0.32838600  0.16419300  0.74585500  1.0
  Fe  Fe9  1  0.16419300  0.83580700  0.24585500  1.0
  O  O10  1  0.84558000  0.15442000  0.15613200  1.0
  O  O11  1  0.69115900  0.84558000  0.65613200  1.0
  O  O12  1  0.15442000  0.30884100  0.65613200  1.0
  O  O13  1  0.84558000  0.69115900  0.15613200  1.0
  O  O14  1  0.30884100  0.15442000  0.15613200  1.0
  O  O15  1  0.15442000  0.84558000  0.65613200  1.0
  O  O16  1  0.52359100  0.47640900  0.84707200  1.0
  O  O17  1  0.04718200  0.52359100  0.34707200  1.0
  O  O18  1  0.47640900  0.95281800  0.34707200  1.0
  O  O19  1  0.52359100  0.04718200  0.84707200  1.0
  O  O20  1  0.00000000  0.00000000  0.35064200  1.0
  O  O21  1  0.00000000  0.00000000  0.85064200  1.0
  O  O22  1  0.33333300  0.66666700  0.14058000  1.0
  O  O23  1  0.95281800  0.47640900  0.84707200  1.0
  O  O24  1  0.47640900  0.52359100  0.34707200  1.0
  O  O25  1  0.66666700  0.33333300  0.64058000  1.0

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