LaTaCrO6

高熵材料 HEA

MP-ID: mp-1040853 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LaTaCrO6

MP-ID

mp-1040853

Elements

Sites

Density

6.5931

g/cm³

Volume

117.83

Å³

Cell a

5.4954

Cell b

5.4959

Cell c

5.4989

α Angle

90.27

β Angle

119.85

γ Angle

119.77

Space Group

Point Group

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
19.75	4.4958	94.1	(0,1,0)
19.75	4.4944	96.0	(0,0,1)
19.76	4.4934	100.0	(1,0,-1)
19.78	4.4887	92.2	(1,-1,0)
22.81	3.8990	33.4	(1,0,0)
22.82	3.8965	34.7	(0,1,-1)
22.93	3.8780	34.0	(1,-1,-1)
32.47	2.7576	93.0	(1,1,-1)
32.50	2.7547	94.4	(1,-1,1)
32.54	2.7514	94.6	(0,1,1)
32.57	2.7494	89.9	(1,0,-2)
32.59	2.7479	93.0	(1,-2,0)
32.59	2.7477	94.2	(2,-1,-1)
38.28	2.3513	18.4	(1,1,0)
38.30	2.3502	12.5	(1,0,1)
38.30	2.3498	22.5	(2,0,-1)
38.31	2.3495	15.4	(1,1,-2)
38.31	2.3494	15.7	(0,2,-1)
38.32	2.3488	21.6	(0,1,-2)
38.33	2.3482	19.8	(2,-1,0)
38.34	2.3475	20.9	(1,-2,1)
38.44	2.3416	21.0	(1,-1,-2)
38.45	2.3414	22.2	(1,-2,-1)
38.47	2.3404	14.3	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-3.02457

eV/atom

Energy/atom

-9.26276

eV/atom

Energy above Hull

0.1332

eV/atom

Uncorrected Energy

-8.5827

eV/atom

Volume/atom

13.09

Å³

c/a Ratio

1.0006

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9999

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016970

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

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

13.8024

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.398%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9619

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.469

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachftd aaadvwrs aaadyshq aaaeqfvy aaafbdzp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1040853

Reference Citation

The crystal structure and related material properties of LaTaCrO6 were obtained from the Materials Project database (MP-ID: mp-1040853, 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_LaTaCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.49541700
_cell_length_b   5.49592886
_cell_length_c   5.49889177
_cell_angle_alpha   90.27367346
_cell_angle_beta   119.85235320
_cell_angle_gamma   119.76602442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaTaCrO6
_chemical_formula_sum   'La1 Ta1 Cr1 O6'
_cell_volume   117.83162537
_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
  La  La0  1  0.49583800  0.73813100  0.75641200  1.0
  Ta  Ta1  1  0.00007900  0.98946700  0.50596100  1.0
  Cr  Cr2  1  0.99446800  0.48679800  0.00299200  1.0
  O  O3  1  0.49956100  0.74393000  0.31282800  1.0
  O  O4  1  0.94342900  0.70963200  0.21336500  1.0
  O  O5  1  0.06480900  0.28951300  0.77331200  1.0
  O  O6  1  0.94939300  0.20716600  0.20857100  1.0
  O  O7  1  0.05019200  0.75976600  0.77663200  1.0
  O  O8  1  0.50264500  0.23418500  0.71016500  1.0

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