La6SbTe7

高熵材料 HEA 传统材料 TRA

MP-ID: mp-3295745 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

La6SbTe7

MP-ID

mp-3295745

Elements

Sites

Density

6.6946

g/cm³

Volume

458.48

Å³

Cell a

8.4164

Cell b

8.4164

Cell c

8.4164

α Angle

109.50

β Angle

109.50

γ Angle

109.50

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
22.40	3.9682	1.0	(1,-2,1)
22.40	3.9682	2.1	(2,-1,-1)
22.41	3.9669	5.9	(2,0,-1)
22.44	3.9629	3.7	(1,1,0)
29.06	3.0731	100.0	(2,1,-2)
29.07	3.0713	31.6	(1,-1,-2)
29.07	3.0713	63.2	(2,1,-1)
34.53	2.5978	32.1	(3,-1,-2)
34.53	2.5974	11.4	(2,-3,0)
34.53	2.5974	22.0	(3,0,-2)
34.55	2.5963	38.3	(3,0,-1)
34.57	2.5944	16.6	(1,0,2)
34.57	2.5944	16.4	(2,1,0)
41.55	2.1732	11.9	(3,-1,-3)
41.55	2.1732	2.4	(3,1,-3)
41.59	2.1715	15.4	(3,1,-1)
43.68	2.0721	10.8	(4,-1,-2)
43.70	2.0716	5.0	(4,-1,-1)
43.75	2.0693	5.4	(2,1,1)
45.73	1.9841	8.5	(4,-2,-2)
45.74	1.9834	13.6	(4,0,-2)
45.79	1.9814	2.8	(0,2,2)
45.79	1.9814	5.6	(2,2,0)
47.71	1.9063	10.0	(4,-1,-3)

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Energy Properties

Formation Energy/atom

-1.82911

eV/atom

Energy/atom

-29.12165

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.1217

eV/atom

Volume/atom

32.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0126

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8982

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4677

J/mol·K

Ω Parameter

1.4331

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.433%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4919

smaller = more stable mixing

VEC

3.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.884

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8176

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295745

Reference Citation

The crystal structure and related material properties of La6SbTe7 were obtained from the Materials Project database (MP-ID: mp-3295745, 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_La6SbTe7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41636977
_cell_length_b   8.41637030
_cell_length_c   8.41637022
_cell_angle_alpha   109.49822378
_cell_angle_beta   109.49822283
_cell_angle_gamma   109.49822975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La6SbTe7
_chemical_formula_sum   'La6 Sb1 Te7'
_cell_volume   458.47705210
_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  0.86945514  0.11680043  0.74874374  1.0
  La  La1  1  0.38059787  0.25669595  0.62554403  1.0
  La  La2  1  0.11680043  0.74874374  0.86945514  1.0
  La  La3  1  0.74874374  0.86945514  0.11680043  1.0
  La  La4  1  0.25669595  0.62554403  0.38059787  1.0
  La  La5  1  0.62554403  0.38059787  0.25669595  1.0
  Sb  Sb6  1  0.65372538  0.65372538  0.65372538  1.0
  Te  Te7  1  0.49813241  0.99855590  0.34955157  1.0
  Te  Te8  1  0.99855590  0.34955157  0.49813241  1.0
  Te  Te9  1  0.34955157  0.49813241  0.99855590  1.0
  Te  Te10  1  0.00056127  0.85276283  0.49809872  1.0
  Te  Te11  1  0.85276283  0.49809872  0.00056127  1.0
  Te  Te12  1  0.15077375  0.15077375  0.15077375  1.0
  Te  Te13  1  0.49809872  0.00056127  0.85276283  1.0

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