LaFeSbO6

High-Entropy Materials HEA

MP-ID: mp-1043995 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LaFeSbO6

MP-ID

mp-1043995

Elements

Sites

Density

5.5145

g/cm³

Volume

248.43

Å³

Cell a

5.6207

Cell b

5.6002

Cell c

9.6679

α Angle

54.72

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
15.77	5.6207	1.3	(1,0,0)
19.39	4.5784	100.0	(1,0,1)
19.42	4.5718	50.3	(0,1,0)
19.45	4.5627	47.7	(0,1,2)
22.41	3.9671	19.7	(1,1,1)
22.53	3.9463	8.7	(0,0,2)
25.11	3.5467	2.5	(1,1,0)
25.14	3.5424	2.4	(1,1,2)
27.62	3.2297	3.7	(1,0,2)
31.84	2.8103	46.6	(2,0,0)
31.96	2.8001	49.0	(0,2,2)
31.96	2.7999	98.6	(1,1,-1)
32.01	2.7957	98.2	(1,1,3)
33.86	2.6475	2.9	(2,0,1)
35.75	2.5118	7.0	(2,1,1)
37.57	2.3942	12.5	(2,1,0)
37.59	2.3929	16.9	(2,1,2)
37.64	2.3900	14.7	(1,2,1)
37.68	2.3874	20.8	(1,2,3)
37.75	2.3831	12.8	(0,1,-2)
37.75	2.3827	14.6	(1,0,3)
37.81	2.3792	8.3	(0,1,4)
41.14	2.1940	1.1	(1,1,-2)
41.20	2.1910	1.0	(1,1,4)

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Energy Properties

Formation Energy/atom

-2.18771

eV/atom

Energy/atom

-7.43468

eV/atom

Energy above Hull

0.1865

eV/atom

Uncorrected Energy

-6.7260

eV/atom

Volume/atom

13.80

Å³

c/a Ratio

1.7201

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.048300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

1.4220

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.277%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8712

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.760

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkkt aaadwxmy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043995

Reference Citation

The crystal structure and related material properties of LaFeSbO6 were obtained from the Materials Project database (MP-ID: mp-1043995, 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_LaFeSbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62067800
_cell_length_b   5.60015300
_cell_length_c   9.66787174
_cell_angle_alpha   54.72248146
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaFeSbO6
_chemical_formula_sum   'La2 Fe2 Sb2 O12'
_cell_volume   248.42967089
_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
  La  La0  1  0.21263200  0.74138100  0.24998200  1.0
  La  La1  1  0.78736800  0.74138100  0.74998200  1.0
  Fe  Fe2  1  0.73620000  0.00106400  0.99720600  1.0
  Fe  Fe3  1  0.26380000  0.00106400  0.49720600  1.0
  Sb  Sb4  1  0.73778700  0.49400400  0.50277300  1.0
  Sb  Sb5  1  0.26221300  0.49400400  0.00277300  1.0
  O  O6  1  0.23220600  0.79263700  0.75152500  1.0
  O  O7  1  0.02008600  0.26012600  0.97398900  1.0
  O  O8  1  0.01188700  0.70525900  0.52512100  1.0
  O  O9  1  0.98811300  0.70525900  0.02512100  1.0
  O  O10  1  0.97991400  0.26012600  0.47398900  1.0
  O  O11  1  0.76779400  0.79263700  0.25152500  1.0
  O  O12  1  0.74444800  0.17275500  0.74915600  1.0
  O  O13  1  0.53677600  0.74527000  0.53927200  1.0
  O  O14  1  0.53903200  0.32691800  0.96116300  1.0
  O  O15  1  0.46096800  0.32691800  0.46116300  1.0
  O  O16  1  0.46322400  0.74527000  0.03927200  1.0
  O  O17  1  0.25555200  0.17275500  0.24915600  1.0

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