CaFeSiO5

High-Entropy Materials HEA

MP-ID: mp-1046733 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

CaFeSiO5

MP-ID

mp-1046733

Elements

Sites

Density

3.6309

g/cm³

Volume

186.60

Å³

Cell a

5.5245

Cell b

6.9769

Cell c

8.8570

α Angle

89.83

β Angle

143.32

γ Angle

76.19

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

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
17.76	4.9942	24.0	(1,0,-1)
17.79	4.9854	24.4	(0,0,1)
20.05	4.4285	6.6	(1,0,-2)
27.68	3.2227	68.9	(0,2,1)
27.73	3.2170	70.0	(1,2,-1)
29.58	3.0197	100.0	(1,0,0)
31.52	2.8388	3.7	(1,2,0)
33.77	2.6543	47.8	(2,0,-3)
33.82	2.6504	47.8	(1,0,-3)
34.58	2.5935	33.6	(1,-2,-2)
34.70	2.5851	32.5	(1,2,-2)
37.61	2.3913	4.3	(0,2,2)
37.66	2.3885	4.0	(2,2,-2)
38.17	2.3578	4.8	(1,-2,-1)
38.24	2.3537	5.2	(0,2,-1)
38.95	2.3122	10.1	(2,-1,-3)
39.08	2.3051	10.3	(1,1,-3)
40.12	2.2477	6.5	(0,3,1)
40.18	2.2444	6.5	(1,3,-1)
40.75	2.2142	6.5	(2,0,-4)
42.51	2.1265	6.0	(2,1,-1)
42.53	2.1256	6.2	(1,1,1)
43.05	2.1010	2.6	(2,-1,-2)
43.16	2.0962	2.3	(0,1,-2)

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Energy Properties

Formation Energy/atom

-2.62524

eV/atom

Energy/atom

-7.70533

eV/atom

Energy above Hull

0.0656

eV/atom

Uncorrected Energy

-6.9940

eV/atom

Volume/atom

11.66

Å³

c/a Ratio

1.6032

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.125

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

1.3421

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.172%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9362

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachomd aaaduvke aaaeafsp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1046733

Reference Citation

The crystal structure and related material properties of CaFeSiO5 were obtained from the Materials Project database (MP-ID: mp-1046733, 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_CaFeSiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52451649
_cell_length_b   6.97685460
_cell_length_c   8.85695596
_cell_angle_alpha   89.83349222
_cell_angle_beta   143.31596371
_cell_angle_gamma   76.18791083
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFeSiO5
_chemical_formula_sum   'Ca2 Fe2 Si2 O10'
_cell_volume   186.59847720
_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  0.49885200  0.24684700  0.16983300  1.0
  Ca  Ca1  1  0.49403500  0.74464000  0.82830700  1.0
  Fe  Fe2  1  0.49637900  0.49588600  0.49915600  1.0
  Fe  Fe3  1  0.49659400  0.99582500  0.49922700  1.0
  Si  Si4  1  0.49716500  0.24552200  0.81782200  1.0
  Si  Si5  1  0.49574900  0.74627500  0.18043000  1.0
  O  O6  1  0.29346900  0.10928000  0.61303400  1.0
  O  O7  1  0.70383300  0.38027800  0.81690200  1.0
  O  O8  1  0.69939800  0.88259100  0.38517800  1.0
  O  O9  1  0.28917700  0.61146800  0.18132700  1.0
  O  O10  1  0.86344300  0.58484700  0.24620900  1.0
  O  O11  1  0.12766800  0.90609600  0.87644400  1.0
  O  O12  1  0.12962000  0.40707400  0.75205400  1.0
  O  O13  1  0.86546500  0.08577500  0.12183400  1.0
  O  O14  1  0.49687700  0.74532000  0.56938500  1.0
  O  O15  1  0.49627400  0.24643900  0.42886400  1.0

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