LaTaFeO6

High-Entropy Materials HEA

MP-ID: mp-1044002 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LaTaFeO6

MP-ID

mp-1044002

Elements

Sites

Density

6.3293

g/cm³

Volume

247.50

Å³

Cell a

5.6363

Cell b

5.5700

Cell c

9.6248

α Angle

55.00

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
19.36	4.5851	100.0	(1,0,1)
19.46	4.5625	50.2	(0,1,0)
19.57	4.5359	47.7	(0,1,2)
22.44	3.9618	40.4	(1,1,1)
22.56	3.9419	18.6	(0,0,2)
25.11	3.5462	3.0	(1,1,0)
25.20	3.5337	2.7	(1,1,2)
27.61	3.2303	4.4	(1,0,2)
31.75	2.8181	46.0	(2,0,0)
31.96	2.8005	99.1	(1,1,-1)
32.10	2.7882	98.4	(1,1,3)
32.14	2.7849	49.7	(0,2,2)
33.78	2.6537	3.5	(2,0,1)
35.71	2.5146	8.5	(2,1,1)
37.51	2.3976	12.3	(2,1,0)
37.57	2.3937	17.9	(2,1,2)
37.73	2.3841	14.7	(1,2,1)
37.76	2.3824	13.2	(0,1,-2)
37.77	2.3818	15.6	(1,0,3)
37.86	2.3765	21.2	(1,2,3)
37.95	2.3710	7.5	(0,1,4)
41.13	2.1944	1.2	(1,1,-2)
42.76	2.1146	2.0	(1,2,0)
42.99	2.1040	1.9	(1,2,4)

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Energy Properties

Formation Energy/atom

-2.78624

eV/atom

Energy/atom

-8.89299

eV/atom

Energy above Hull

0.1632

eV/atom

Uncorrected Energy

-8.1843

eV/atom

Volume/atom

13.75

Å³

c/a Ratio

1.7077

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

0.032320

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

15.6571

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.349%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9414

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.392

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachklf aaadroiz aaadxdva

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1044002

Reference Citation

The crystal structure and related material properties of LaTaFeO6 were obtained from the Materials Project database (MP-ID: mp-1044002, 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_LaTaFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63624900
_cell_length_b   5.56999500
_cell_length_c   9.62482564
_cell_angle_alpha   54.99630957
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTaFeO6
_chemical_formula_sum   'La2 Ta2 Fe2 O12'
_cell_volume   247.50431703
_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  0.20675500  0.73935800  0.25150700  1.0
  La  La1  1  0.79324500  0.73935800  0.75150700  1.0
  Ta  Ta2  1  0.73165900  0.49104700  0.50395500  1.0
  Ta  Ta3  1  0.26834100  0.49104700  0.00395500  1.0
  Fe  Fe4  1  0.74100000  0.00076900  0.99855100  1.0
  Fe  Fe5  1  0.25900000  0.00076900  0.49855100  1.0
  O  O6  1  0.23009300  0.78572100  0.75157000  1.0
  O  O7  1  0.01792100  0.25912400  0.97735900  1.0
  O  O8  1  0.01127400  0.71209700  0.52119900  1.0
  O  O9  1  0.98872600  0.71209700  0.02119900  1.0
  O  O10  1  0.98207900  0.25912400  0.47735900  1.0
  O  O11  1  0.76990700  0.78572100  0.25157000  1.0
  O  O12  1  0.74167300  0.17675400  0.74818100  1.0
  O  O13  1  0.53659500  0.74756600  0.53713000  1.0
  O  O14  1  0.53765800  0.32698000  0.96073700  1.0
  O  O15  1  0.46234200  0.32698000  0.46073700  1.0
  O  O16  1  0.46340500  0.74756600  0.03713000  1.0
  O  O17  1  0.25832700  0.17675400  0.24818100  1.0

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