LiLa8Cu3O16

高熵材料 HEA

MP-ID: mp-888265 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LiLa8Cu3O16

MP-ID

mp-888265

Elements

Sites

Density

6.9057

g/cm³

Volume

376.27

Å³

Cell a

7.0910

Cell b

7.5723

Cell c

8.4585

α Angle

116.44

β Angle

96.89

γ Angle

105.59

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
13.20	6.7099	3.7	(0,1,-1)
13.50	6.5609	2.5	(1,0,0)
14.02	6.3190	2.7	(0,1,0)
21.24	4.1825	1.2	(0,1,-2)
24.46	3.6391	18.1	(1,0,-2)
24.46	3.6389	100.0	(1,-2,1)
24.47	3.6377	18.2	(0,0,2)
24.48	3.6366	18.0	(0,2,-1)
27.18	3.2804	35.3	(2,0,0)
31.23	2.8644	27.2	(2,-2,1)
31.23	2.8640	54.7	(2,0,-2)
31.25	2.8619	54.5	(1,0,2)
31.27	2.8609	9.6	(1,2,-1)
31.47	2.8426	1.6	(1,2,-2)
33.42	2.6810	1.7	(1,-2,-1)
33.51	2.6740	1.6	(0,2,-3)
36.18	2.4830	32.2	(2,-2,-1)
36.21	2.4805	59.5	(0,2,1)
36.27	2.4765	31.4	(1,-2,3)
36.28	2.4759	58.0	(1,2,-3)
41.28	2.1870	22.8	(3,0,0)
41.86	2.1581	18.2	(3,-2,1)
41.87	2.1578	11.7	(3,0,-2)
41.90	2.1562	11.7	(2,0,2)

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Energy Properties

Formation Energy/atom

-2.19920

eV/atom

Energy/atom

-6.94427

eV/atom

Energy above Hull

0.9190

eV/atom

Uncorrected Energy

-6.5517

eV/atom

Volume/atom

13.44

Å³

c/a Ratio

1.1929

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0575

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005470

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0360

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6136

J/mol·K

Ω Parameter

1.3982

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.896%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0889

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.289

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7473

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabyoab

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-888265

Reference Citation

The crystal structure and related material properties of LiLa8Cu3O16 were obtained from the Materials Project database (MP-ID: mp-888265, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiLa8Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09102500
_cell_length_b   7.57231323
_cell_length_c   8.45853599
_cell_angle_alpha   116.44042439
_cell_angle_beta   96.89403815
_cell_angle_gamma   105.59337669
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiLa8Cu3O16
_chemical_formula_sum   'Li1 La8 Cu3 O16'
_cell_volume   376.27170868
_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
  Li  Li0  1  0.00065400  0.74956200  0.50060600  1.0
  La  La1  1  0.27461900  0.84065800  0.32027200  1.0
  La  La2  1  0.72220200  0.16918900  0.67587500  1.0
  La  La3  1  0.27639600  0.32842200  0.32628000  1.0
  La  La4  1  0.27809100  0.59253000  0.81529600  1.0
  La  La5  1  0.27714900  0.09869900  0.81787900  1.0
  La  La6  1  0.72341000  0.65750900  0.68139300  1.0
  La  La7  1  0.72244300  0.90744400  0.18609100  1.0
  La  La8  1  0.72315200  0.40206500  0.18317500  1.0
  Cu  Cu9  1  0.00028700  0.24994800  0.50026500  1.0
  Cu  Cu10  1  0.00101900  0.49822600  0.00127900  1.0
  Cu  Cu11  1  0.99709600  0.00224500  0.99751100  1.0
  O  O12  1  0.99567500  0.63011300  0.24645800  1.0
  O  O13  1  0.62846200  0.29366500  0.41111900  1.0
  O  O14  1  0.00399800  0.12660800  0.24955100  1.0
  O  O15  1  0.00686900  0.49538700  0.50063500  1.0
  O  O16  1  0.63478700  0.80097400  0.40140100  1.0
  O  O17  1  0.63372300  0.54620800  0.90305900  1.0
  O  O18  1  0.62924600  0.05392300  0.89799600  1.0
  O  O19  1  0.36227900  0.70478700  0.59250800  1.0
  O  O20  1  0.99697700  0.37534100  0.74998600  1.0
  O  O21  1  0.99332900  0.00650400  0.49860200  1.0
  O  O22  1  0.99644600  0.74769800  0.00047100  1.0
  O  O23  1  0.99709800  0.24764700  0.00069200  1.0
  O  O24  1  0.36881600  0.21210200  0.58242300  1.0
  O  O25  1  0.37072300  0.45012600  0.08938000  1.0
  O  O26  1  0.36790800  0.95793700  0.08523600  1.0
  O  O27  1  0.00456700  0.87205500  0.75296500  1.0

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