La4Tc6O19

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295329 · Space group: I23 (#197)

Materials Project API

Basic Information

Formula

La4Tc6O19

MP-ID

mp-3295329

Elements

Sites

Density

6.5987

g/cm³

Volume

364.28

Å³

Cell a

7.7927

Cell b

7.7927

Cell c

7.7927

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I23

Point Group

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
13.92	6.3627	9.0	(1,0,0)
19.73	4.4991	15.0	(1,1,-1)
24.23	3.6735	100.0	(1,1,0)
24.23	3.6735	9.1	(1,1,-2)
28.05	3.1814	14.2	(2,0,0)
31.44	2.8455	41.2	(2,-1,1)
31.44	2.8455	81.3	(2,1,-2)
34.53	2.5976	17.8	(1,1,1)
37.39	2.4049	48.7	(2,1,0)
42.63	2.1209	11.3	(2,-1,2)
42.63	2.1209	44.8	(3,0,0)
45.06	2.0121	4.0	(3,1,-1)
47.39	1.9184	4.9	(2,1,1)
49.63	1.8368	4.2	(2,0,2)
49.63	1.8368	20.8	(4,0,-2)
51.81	1.7647	69.6	(3,1,0)
55.97	1.6428	34.2	(3,2,-1)
59.94	1.5432	8.8	(4,1,-1)
61.87	1.4997	32.2	(3,1,1)
61.87	1.4997	13.1	(5,-1,-3)
63.76	1.4597	3.2	(3,2,0)
67.45	1.3885	4.0	(1,0,4)
67.45	1.3885	14.3	(4,1,0)
69.26	1.3565	1.1	(3,3,-1)

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Energy Properties

Formation Energy/atom

-2.46537

eV/atom

Energy/atom

-15.85313

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8531

eV/atom

Volume/atom

12.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.655

Element Family

Metalloid-Nonmetal

Solute Fraction

0.345

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8763

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2852

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.243%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9135

smaller = more stable mixing

VEC

4.069

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7976

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfmtl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295329

Reference Citation

The crystal structure and related material properties of La4Tc6O19 were obtained from the Materials Project database (MP-ID: mp-3295329, 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_La4Tc6O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79268896
_cell_length_b   7.79268904
_cell_length_c   7.79268894
_cell_angle_alpha   109.47121787
_cell_angle_beta   109.47121807
_cell_angle_gamma   109.47122300
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4Tc6O19
_chemical_formula_sum   'La4 Tc6 O19'
_cell_volume   364.28404866
_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  0.00000000  0.00000000  0.32053806  1.0
  La  La1  1  1.00000000  0.32053806  0.00000000  1.0
  La  La2  1  0.67946194  0.67946194  0.67946194  1.0
  La  La3  1  0.32053806  1.00000000  0.00000000  1.0
  Tc  Tc4  1  0.36803017  0.50000000  0.86803017  1.0
  Tc  Tc5  1  0.86803017  0.36803017  0.50000000  1.0
  Tc  Tc6  1  0.50000000  0.13196983  0.63196983  1.0
  Tc  Tc7  1  0.13196983  0.63196983  0.50000000  1.0
  Tc  Tc8  1  0.50000000  0.86803017  0.36803017  1.0
  Tc  Tc9  1  0.63196983  0.50000000  0.13196983  1.0
  O  O10  1  0.32375756  1.00000000  0.32375756  1.0
  O  O11  1  0.32375756  0.32375756  1.00000000  1.0
  O  O12  1  0.00000000  0.67624244  0.67624244  1.0
  O  O13  1  0.67624244  0.67624244  0.00000000  1.0
  O  O14  1  1.00000000  0.32375756  0.32375756  1.0
  O  O15  1  0.67624244  0.00000000  0.67624244  1.0
  O  O16  1  0.00000000  0.00000000  0.00000000  1.0
  O  O17  1  0.36671582  0.30610365  0.62918323  1.0
  O  O18  1  0.06061317  0.32307957  0.69389635  1.0
  O  O19  1  0.73753259  0.37081677  0.67692043  1.0
  O  O20  1  0.37081677  0.67692043  0.73753259  1.0
  O  O21  1  0.26246741  0.93938683  0.63328418  1.0
  O  O22  1  0.62918323  0.36671582  0.30610365  1.0
  O  O23  1  0.30610365  0.62918323  0.36671582  1.0
  O  O24  1  0.69389635  0.06061317  0.32307957  1.0
  O  O25  1  0.93938683  0.63328418  0.26246741  1.0
  O  O26  1  0.67692043  0.73753259  0.37081677  1.0
  O  O27  1  0.63328418  0.26246741  0.93938683  1.0
  O  O28  1  0.32307957  0.69389635  0.06061317  1.0

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