Li2FeSiCO7

High-Entropy Materials HEA

MP-ID: mp-772072 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Li2FeSiCO7

MP-ID

mp-772072

Elements

Sites

Density

2.6575

g/cm³

Volume

554.42

Å³

Cell a

5.1517

Cell b

17.1162

Cell c

6.2972

α Angle

90.00

β Angle

90.00

γ Angle

86.83

Space Group

P2_1/m

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
10.35	8.5450	100.0	(0,2,0)
17.24	5.1438	2.4	(1,0,0)
17.49	5.0694	27.1	(0,2,-1)
17.49	5.0693	27.1	(0,2,1)
19.65	4.5187	26.3	(1,2,0)
20.64	4.3030	31.6	(1,-2,0)
22.32	3.9838	13.4	(1,0,-1)
22.32	3.9836	13.4	(1,0,1)
25.06	3.5528	10.0	(1,-2,-1)
25.06	3.5527	10.0	(1,-2,1)
26.37	3.3798	40.3	(1,4,0)
27.87	3.2008	10.4	(1,-4,0)
28.35	3.1486	62.8	(0,0,2)
30.25	2.9544	2.5	(0,2,-2)
30.25	2.9544	2.5	(0,2,2)
31.35	2.8534	3.4	(1,-4,-1)
31.35	2.8533	3.4	(1,-4,1)
31.41	2.8483	5.4	(0,6,0)
34.72	2.5834	2.5	(1,2,-2)
34.73	2.5833	2.5	(1,2,2)
34.89	2.5719	18.3	(2,0,0)
35.16	2.5524	8.1	(1,6,0)
35.32	2.5410	1.3	(1,-2,-2)
35.32	2.5410	1.3	(1,-2,2)

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Energy Properties

Formation Energy/atom

-2.19745

eV/atom

Energy/atom

-7.32911

eV/atom

Energy above Hull

0.1003

eV/atom

Uncorrected Energy

-6.7404

eV/atom

Volume/atom

11.55

Å³

c/a Ratio

1.2224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0055

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.583

Element Family

Metalloid-Nonmetal

Solute Fraction

0.417

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2343

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2617

J/mol·K

Ω Parameter

0.7208

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.068%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9647

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.217

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7669

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzibz aaaeivij

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772072

Reference Citation

The crystal structure and related material properties of Li2FeSiCO7 were obtained from the Materials Project database (MP-ID: mp-772072, 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_Li2FeSiCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15164644
_cell_length_b   17.11623239
_cell_length_c   6.29722700
_cell_angle_alpha   90.00078451
_cell_angle_beta   90.00223647
_cell_angle_gamma   86.82938331
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2FeSiCO7
_chemical_formula_sum   'Li8 Fe4 Si4 C4 O28'
_cell_volume   554.41921244
_cell_formula_units_Z   4
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
  Li  Li0  1  0.21217100  0.11333200  0.50890800  1.0
  Li  Li1  1  0.21237000  0.61311300  0.50942500  1.0
  Li  Li2  1  0.21217500  0.11333800  0.99111000  1.0
  Li  Li3  1  0.21238200  0.61311700  0.99059200  1.0
  Li  Li4  1  0.78771600  0.38671500  0.49105400  1.0
  Li  Li5  1  0.78760600  0.88692000  0.49042100  1.0
  Li  Li6  1  0.78771300  0.38671000  0.00893200  1.0
  Li  Li7  1  0.78759300  0.88691600  0.00956400  1.0
  Fe  Fe8  1  0.79515300  0.67388500  0.75000200  1.0
  Fe  Fe9  1  0.20465400  0.32605200  0.25000300  1.0
  Fe  Fe10  1  0.79517800  0.17393800  0.75000400  1.0
  Fe  Fe11  1  0.20495900  0.82608300  0.24999400  1.0
  Si  Si12  1  0.71406100  0.21589400  0.24999500  1.0
  Si  Si13  1  0.71406900  0.71593600  0.24999800  1.0
  Si  Si14  1  0.28581000  0.28411900  0.75000200  1.0
  Si  Si15  1  0.28600600  0.78404400  0.75000200  1.0
  C  C16  1  0.73141100  0.02635000  0.74999700  1.0
  C  C17  1  0.73124500  0.52647000  0.75000100  1.0
  C  C18  1  0.26856700  0.47362800  0.25000400  1.0
  C  C19  1  0.26887000  0.97351900  0.25000000  1.0
  O  O20  1  0.29146800  0.04705000  0.25000100  1.0
  O  O21  1  0.29161700  0.54718000  0.25000300  1.0
  O  O22  1  0.70849200  0.45295100  0.75000200  1.0
  O  O23  1  0.70845800  0.95282100  0.74999800  1.0
  O  O24  1  0.95983500  0.05634700  0.75000200  1.0
  O  O25  1  0.95967600  0.55654600  0.75000400  1.0
  O  O26  1  0.04010500  0.44365400  0.24999600  1.0
  O  O27  1  0.04051400  0.94343200  0.24999600  1.0
  O  O28  1  0.53429300  0.07748200  0.74999100  1.0
  O  O29  1  0.53411600  0.57763900  0.74999600  1.0
  O  O30  1  0.46570100  0.42248200  0.25001100  1.0
  O  O31  1  0.46599700  0.92240100  0.25000300  1.0
  O  O32  1  0.16822900  0.19724000  0.74999100  1.0
  O  O33  1  0.16825500  0.69724000  0.75000100  1.0
  O  O34  1  0.83165100  0.30276800  0.25000900  1.0
  O  O35  1  0.83180200  0.80274300  0.24999800  1.0
  O  O36  1  0.39350400  0.22815600  0.24998100  1.0
  O  O37  1  0.39349900  0.72817900  0.24998800  1.0
  O  O38  1  0.60640700  0.27183200  0.75001600  1.0
  O  O39  1  0.60657600  0.77179200  0.75001200  1.0
  O  O40  1  0.81784700  0.16149300  0.05006100  1.0
  O  O41  1  0.81797500  0.66152400  0.05010100  1.0
  O  O42  1  0.81783600  0.16149300  0.44993600  1.0
  O  O43  1  0.81796300  0.66152500  0.44990200  1.0
  O  O44  1  0.18205900  0.33851600  0.55007100  1.0
  O  O45  1  0.18219000  0.83845900  0.55009500  1.0
  O  O46  1  0.18205100  0.33851600  0.94992800  1.0
  O  O47  1  0.18217800  0.83846000  0.94989900  1.0

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