Li3FeSiBO7

High-Entropy Materials HEA

MP-ID: mp-771289 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Li3FeSiBO7

MP-ID

mp-771289

Elements

Sites

Density

2.7835

g/cm³

Volume

271.51

Å³

Cell a

6.3677

Cell b

5.0657

Cell c

8.4435

α Angle

85.49

β Angle

90.00

γ Angle

90.00

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
10.51	8.4173	94.9	(0,0,1)
17.46	5.0783	56.7	(1,0,1)
17.56	5.0500	2.9	(0,1,0)
19.78	4.4890	45.7	(0,1,1)
21.11	4.2086	2.5	(0,0,2)
21.22	4.1875	54.4	(0,1,-1)
22.47	3.9567	19.5	(1,1,0)
25.37	3.5111	2.7	(1,0,2)
25.46	3.4988	21.5	(1,1,-1)
26.48	3.3659	43.5	(0,1,2)
28.03	3.1838	100.0	(2,0,0)
28.66	3.1148	12.6	(0,1,-2)
30.01	2.9779	5.6	(2,0,1)
31.90	2.8058	8.7	(0,0,3)
31.99	2.7980	13.6	(1,1,-2)
34.54	2.5970	9.9	(2,1,1)
34.95	2.5676	1.6	(1,0,3)
35.35	2.5391	9.9	(2,0,2)
35.35	2.5389	9.7	(0,1,3)
35.42	2.5345	7.1	(2,1,-1)
35.55	2.5250	18.6	(0,2,0)
36.33	2.4726	23.6	(0,2,1)
37.89	2.3746	7.6	(0,1,-3)
38.35	2.3472	1.7	(1,2,0)

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Energy Properties

Formation Energy/atom

-2.42402

eV/atom

Energy/atom

-7.11150

eV/atom

Energy above Hull

0.0835

eV/atom

Uncorrected Energy

-6.5680

eV/atom

Volume/atom

10.44

Å³

c/a Ratio

1.3260

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.538

Element Family

Metalloid-Nonmetal

Solute Fraction

0.462

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2636

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5058

J/mol·K

Ω Parameter

1.0217

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.900%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0426

smaller = more stable mixing

VEC

3.538

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.005

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7851

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhlz aaaefuyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771289

Reference Citation

The crystal structure and related material properties of Li3FeSiBO7 were obtained from the Materials Project database (MP-ID: mp-771289, 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_Li3FeSiBO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36767700
_cell_length_b   5.06565900
_cell_length_c   8.44345509
_cell_angle_alpha   85.48818909
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3FeSiBO7
_chemical_formula_sum   'Li6 Fe2 Si2 B2 O14'
_cell_volume   271.51214910
_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
  Li  Li0  1  0.75000000  0.24744400  0.89267900  1.0
  Li  Li1  1  0.00411400  0.75580100  0.75873400  1.0
  Li  Li2  1  0.49588600  0.75580100  0.75873400  1.0
  Li  Li3  1  0.50411400  0.24419900  0.24126600  1.0
  Li  Li4  1  0.99588600  0.24419900  0.24126600  1.0
  Li  Li5  1  0.25000000  0.75255600  0.10732100  1.0
  Fe  Fe6  1  0.25000000  0.20219900  0.66957300  1.0
  Fe  Fe7  1  0.75000000  0.79780100  0.33042700  1.0
  Si  Si8  1  0.75000000  0.27454900  0.57502200  1.0
  Si  Si9  1  0.25000000  0.72545100  0.42497800  1.0
  B  B10  1  0.25000000  0.26588500  0.96093000  1.0
  B  B11  1  0.75000000  0.73411500  0.03907000  1.0
  O  O12  1  0.75000000  0.64817200  0.89109500  1.0
  O  O13  1  0.25000000  0.00940900  0.91868200  1.0
  O  O14  1  0.25000000  0.45904400  0.83011600  1.0
  O  O15  1  0.94359200  0.17417900  0.69451200  1.0
  O  O16  1  0.55640800  0.17417900  0.69451200  1.0
  O  O17  1  0.75000000  0.59681400  0.53602200  1.0
  O  O18  1  0.25000000  0.85186200  0.59779100  1.0
  O  O19  1  0.75000000  0.14813800  0.40220900  1.0
  O  O20  1  0.25000000  0.40318600  0.46397800  1.0
  O  O21  1  0.44359200  0.82582100  0.30548800  1.0
  O  O22  1  0.05640800  0.82582100  0.30548800  1.0
  O  O23  1  0.75000000  0.54095600  0.16988400  1.0
  O  O24  1  0.75000000  0.99059100  0.08131800  1.0
  O  O25  1  0.25000000  0.35182800  0.10890500  1.0

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