La8Cu3O16

高熵材料 HEA 传统材料 TRA

MP-ID: mp-888651 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

La8Cu3O16

MP-ID

mp-888651

Elements

Sites

Density

6.9156

g/cm³

Volume

374.07

Å³

Cell a

7.1073

Cell b

7.5405

Cell c

8.4214

α Angle

116.53

β Angle

96.77

γ Angle

105.51

Space Group

P-1

Point Group

-1

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
13.25	6.6844	5.7	(0,1,-1)
13.45	6.5839	2.9	(1,0,0)
14.07	6.2937	4.8	(0,1,0)
15.50	5.7182	1.0	(1,0,-1)
20.58	4.3164	1.3	(1,0,1)
24.55	3.6265	100.0	(1,-2,1)
24.57	3.6227	19.5	(0,2,-1)
24.58	3.6223	19.2	(1,0,-2)
24.58	3.6218	20.3	(0,0,2)
26.20	3.4019	1.2	(1,-1,2)
26.48	3.3663	1.6	(2,0,-1)
26.64	3.3467	1.6	(1,-2,0)
26.67	3.3422	1.5	(0,2,-2)
27.09	3.2920	38.7	(2,0,0)
28.31	3.1521	1.3	(2,-1,-1)
28.35	3.1479	1.4	(1,-2,2)
31.24	2.8628	30.3	(2,-2,1)
31.29	2.8591	55.6	(2,0,-2)
31.29	2.8584	56.5	(1,0,2)
31.31	2.8573	9.7	(1,2,-1)
31.47	2.8430	1.1	(2,-2,0)
31.54	2.8367	5.0	(1,2,-2)
33.61	2.6665	1.6	(1,-2,-1)
33.65	2.6634	1.6	(0,2,-3)

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Energy Properties

Formation Energy/atom

-2.23879

eV/atom

Energy/atom

-7.08891

eV/atom

Energy above Hull

0.8934

eV/atom

Uncorrected Energy

-6.6818

eV/atom

Volume/atom

13.85

Å³

c/a Ratio

1.1849

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8604

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9146

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6042

J/mol·K

Ω Parameter

1.4091

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0671

smaller = more stable mixing

VEC

4.481

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.897

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8325

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyoox aaabzkks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-888651

Reference Citation

The crystal structure and related material properties of La8Cu3O16 were obtained from the Materials Project database (MP-ID: mp-888651, 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_La8Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.10727400
_cell_length_b   7.54050330
_cell_length_c   8.42140134
_cell_angle_alpha   116.52928990
_cell_angle_beta   96.77287906
_cell_angle_gamma   105.50635669
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La8Cu3O16
_chemical_formula_sum   'La8 Cu3 O16'
_cell_volume   374.06831835
_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  0.26880800  0.08989500  0.32330900  1.0
  La  La1  1  0.72268900  0.42995300  0.67263500  1.0
  La  La2  1  0.27731100  0.57004700  0.32736500  1.0
  La  La3  1  0.27832400  0.84430900  0.81098400  1.0
  La  La4  1  0.27679600  0.35905000  0.81384000  1.0
  La  La5  1  0.73119200  0.91010500  0.67669100  1.0
  La  La6  1  0.72167600  0.15569100  0.18901600  1.0
  La  La7  1  0.72320400  0.64095000  0.18616000  1.0
  Cu  Cu8  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu9  1  0.99995000  0.74944700  0.99989800  1.0
  Cu  Cu10  1  0.00005000  0.25055300  0.00010200  1.0
  O  O11  1  0.99335400  0.87658700  0.24810200  1.0
  O  O12  1  0.63122200  0.54438700  0.41080300  1.0
  O  O13  1  0.00007600  0.38378300  0.24487100  1.0
  O  O14  1  0.00289500  0.74263500  0.50101900  1.0
  O  O15  1  0.62322200  0.05146300  0.39990600  1.0
  O  O16  1  0.63615400  0.79228400  0.90744100  1.0
  O  O17  1  0.63181700  0.30566900  0.89772000  1.0
  O  O18  1  0.37677800  0.94853700  0.60009400  1.0
  O  O19  1  0.99992400  0.61621700  0.75512900  1.0
  O  O20  1  0.99710500  0.25736500  0.49898100  1.0
  O  O21  1  0.00000000  0.00000000  0.00000000  1.0
  O  O22  1  0.00000000  0.50000000  0.00000000  1.0
  O  O23  1  0.36877800  0.45561300  0.58919700  1.0
  O  O24  1  0.36818300  0.69433100  0.10228000  1.0
  O  O25  1  0.36384600  0.20771600  0.09255900  1.0
  O  O26  1  0.00664600  0.12341300  0.75189800  1.0

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