La6Cu6O17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-772159 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

La6Cu6O17

MP-ID

mp-772159

Elements

Sites

Density

5.9573

g/cm³

Volume

414.41

Å³

Cell a

6.7729

Cell b

6.7729

Cell c

10.5251

α Angle

86.93

β Angle

86.93

γ Angle

120.31

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
15.08	5.8745	1.5	(1,-1,0,0)
15.22	5.8217	3.1	(1,0,-1,0)
16.72	5.3025	1.7	(1,0,-1,1)
16.95	5.2319	25.8	(0,0,0,2)
17.31	5.1225	1.5	(1,-1,0,1)
18.12	4.8964	1.0	(1,0,-1,-1)
21.75	4.0861	1.2	(1,0,-1,2)
22.76	3.9070	1.3	(1,-1,0,2)
23.91	3.7221	1.4	(1,0,-1,-2)
26.36	3.3814	29.7	(2,-1,-1,0)
26.60	3.3512	51.3	(1,1,-2,0)
27.27	3.2700	6.3	(2,-1,-1,1)
28.58	3.1237	2.7	(1,0,-1,3)
28.84	3.0961	17.6	(1,1,-2,-1)
29.79	2.9991	2.8	(1,-1,0,3)
30.08	2.9710	6.0	(1,1,-2,2)
30.43	2.9373	1.3	(2,-2,0,0)
30.69	2.9130	100.0	(2,-1,-1,2)
30.72	2.9109	3.2	(2,0,-2,0)
31.10	2.8758	2.6	(1,0,-1,-3)
31.11	2.8747	3.6	(2,0,-2,1)
31.64	2.8280	4.1	(2,-2,0,1)
32.29	2.7721	44.2	(2,-1,-1,-2)
32.70	2.7390	3.7	(2,0,-2,-1)

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Energy Properties

Formation Energy/atom

-2.45955

eV/atom

Energy/atom

-7.22943

eV/atom

Energy above Hull

0.0315

eV/atom

Uncorrected Energy

-6.8267

eV/atom

Volume/atom

14.29

Å³

c/a Ratio

1.5540

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.3737

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.586

Element Family

Metalloid-Nonmetal

Solute Fraction

0.414

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9650

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0233

J/mol·K

Ω Parameter

1.1926

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

53.370%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9895

smaller = more stable mixing

VEC

5.241

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.767

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8784

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

O-rich Multi-Component

Matrix Element

O · 0.586

Related Tasks

Related computation task IDs (2)

aaabziif aaadzjnf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772159

Reference Citation

The crystal structure and related material properties of La6Cu6O17 were obtained from the Materials Project database (MP-ID: mp-772159, 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_La6Cu6O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.77290132
_cell_length_b   6.77290132
_cell_length_c   10.52509243
_cell_angle_alpha   86.92661526
_cell_angle_beta   86.92661526
_cell_angle_gamma   120.30546620
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La6Cu6O17
_chemical_formula_sum   'La6 Cu6 O17'
_cell_volume   414.40617738
_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  0.47450600  0.47450600  0.24221500  1.0
  La  La1  1  0.86169200  0.19464200  0.73991400  1.0
  La  La2  1  0.80535800  0.13830800  0.26008600  1.0
  La  La3  1  0.52549400  0.52549400  0.75778500  1.0
  La  La4  1  0.19464200  0.86169200  0.73991400  1.0
  La  La5  1  0.13830800  0.80535800  0.26008600  1.0
  Cu  Cu6  1  0.33687900  0.66312100  0.50000000  1.0
  Cu  Cu7  1  0.66312100  0.33687900  0.50000000  1.0
  Cu  Cu8  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu9  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu10  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu11  1  0.50000000  0.00000000  0.00000000  1.0
  O  O12  1  0.14617100  0.48477800  0.14275800  1.0
  O  O13  1  0.17441900  0.17441900  0.85105600  1.0
  O  O14  1  0.51522200  0.85382900  0.85724200  1.0
  O  O15  1  0.83449300  0.16550700  0.00000000  1.0
  O  O16  1  0.83110600  0.16889400  0.50000000  1.0
  O  O17  1  0.50000000  0.50000000  0.50000000  1.0
  O  O18  1  0.82558100  0.82558100  0.14894400  1.0
  O  O19  1  0.86711100  0.86711100  0.66340000  1.0
  O  O20  1  0.48477800  0.14617100  0.14275800  1.0
  O  O21  1  0.13288900  0.13288900  0.33660000  1.0
  O  O22  1  0.85382900  0.51522200  0.85724200  1.0
  O  O23  1  0.77977400  0.45540700  0.33328100  1.0
  O  O24  1  0.16889400  0.83110600  0.50000000  1.0
  O  O25  1  0.16550700  0.83449300  0.00000000  1.0
  O  O26  1  0.22022600  0.54459300  0.66671900  1.0
  O  O27  1  0.54459300  0.22022600  0.66671900  1.0
  O  O28  1  0.45540700  0.77977400  0.33328100  1.0

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