Li5Fe3(SbO5)2

高熵材料 HEA

MP-ID: mp-886023 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li5Fe3(SbO5)2

MP-ID

mp-886023

Elements

Sites

Density

4.7604

g/cm³

Volume

211.30

Å³

Cell a

5.3562

Cell b

5.3650

Cell c

8.2398

α Angle

108.09

β Angle

102.60

γ Angle

100.70

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
11.83	7.4832	15.3	(0,0,1)
17.62	5.0337	100.0	(0,1,-1)
17.64	5.0284	61.1	(1,0,0)
18.08	4.9058	3.5	(0,1,0)
18.12	4.8962	5.1	(1,0,-1)
21.58	4.1187	37.3	(1,-1,0)
23.78	3.7416	7.4	(0,0,2)
23.97	3.7124	7.0	(1,-1,1)
25.09	3.5500	23.0	(0,1,1)
25.12	3.5446	1.8	(1,0,-2)
26.05	3.4205	5.1	(1,1,-1)
28.69	3.1121	3.1	(1,1,0)
28.71	3.1097	17.1	(1,1,-2)
31.23	2.8644	1.4	(1,-1,2)
33.39	2.6834	19.8	(1,-1,-2)
33.82	2.6503	21.7	(1,0,2)
33.83	2.6496	15.2	(0,1,-3)
34.10	2.6291	21.7	(2,0,-1)
35.09	2.5577	2.7	(0,1,2)
35.12	2.5550	80.2	(1,0,-3)
35.35	2.5390	2.6	(1,-2,1)
35.39	2.5363	78.8	(2,-1,0)
35.54	2.5258	16.5	(1,1,1)
35.58	2.5233	1.1	(1,1,-3)

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Energy Properties

Formation Energy/atom

1.21535

eV/atom

Energy/atom

-3.41926

eV/atom

Energy above Hull

3.1887

eV/atom

Uncorrected Energy

-2.7374

eV/atom

Volume/atom

10.56

Å³

c/a Ratio

1.5384

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9071

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2080

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0431

J/mol·K

Ω Parameter

1.1480

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.583%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0507

smaller = more stable mixing

VEC

3.950

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.399

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8714

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabykrx aaabzhko

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-886023

Reference Citation

The crystal structure and related material properties of Li5Fe3(SbO5)2 were obtained from the Materials Project database (MP-ID: mp-886023, 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_Li5Fe3(SbO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.35624000
_cell_length_b   5.36501694
_cell_length_c   8.23978194
_cell_angle_alpha   108.09095926
_cell_angle_beta   102.59830607
_cell_angle_gamma   100.70295041
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Fe3(SbO5)2
_chemical_formula_sum   'Li5 Fe3 Sb2 O10'
_cell_volume   211.29983780
_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
  Li  Li0  1  0.29310000  0.62828400  0.60166300  1.0
  Li  Li1  1  0.09423100  0.20641100  0.20455800  1.0
  Li  Li2  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li3  1  0.90576900  0.79358900  0.79544200  1.0
  Li  Li4  1  0.70690000  0.37171600  0.39833700  1.0
  Fe  Fe5  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe6  1  0.79625000  0.59962600  0.10242800  1.0
  Fe  Fe7  1  0.20375000  0.40037400  0.89757200  1.0
  Sb  Sb8  1  0.40950600  0.80967700  0.30028400  1.0
  Sb  Sb9  1  0.59049400  0.19032300  0.69971600  1.0
  O  O10  1  0.92358300  0.89788800  0.15676800  1.0
  O  O11  1  0.63506500  0.27792200  0.06438600  1.0
  O  O12  1  0.87360500  0.68527800  0.45370400  1.0
  O  O13  1  0.72798700  0.45748900  0.75903300  1.0
  O  O14  1  0.55717400  0.09910000  0.34371200  1.0
  O  O15  1  0.44282600  0.90090000  0.65628800  1.0
  O  O16  1  0.27201300  0.54251100  0.24096700  1.0
  O  O17  1  0.12639500  0.31472200  0.54629600  1.0
  O  O18  1  0.36493500  0.72207800  0.93561400  1.0
  O  O19  1  0.07641700  0.10211200  0.84323200  1.0

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