Ba8Cu8O19

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-766404 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba8Cu8O19

MP-ID

mp-766404

Elements

Sites

Density

5.9175

g/cm³

Volume

536.25

Å³

Cell a

5.7549

Cell b

9.4049

Cell c

9.9106

α Angle

91.26

β Angle

90.55

γ Angle

90.06

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
17.75	4.9971	2.9	(1,0,-1)
17.91	4.9538	5.5	(0,0,2)
18.88	4.7013	2.8	(0,2,0)
20.04	4.4311	2.0	(1,1,-1)
20.07	4.4232	1.6	(0,1,-2)
20.15	4.4060	2.3	(1,-1,1)
25.84	3.4483	30.7	(0,2,-2)
25.89	3.4414	25.6	(1,2,-1)
25.97	3.4314	32.7	(1,-2,1)
26.16	3.4070	34.8	(1,-2,-1)
26.29	3.3903	39.9	(1,2,1)
26.42	3.3732	23.7	(0,2,2)
31.08	2.8773	92.0	(2,0,0)
31.09	2.8763	100.0	(1,0,-3)
31.36	2.8526	92.7	(1,0,3)
33.49	2.6754	17.3	(0,3,-2)
33.60	2.6673	23.8	(1,3,-1)
33.65	2.6635	26.7	(1,-3,1)
33.91	2.6432	19.7	(1,-3,-1)
34.03	2.6345	22.8	(1,3,1)
34.19	2.6226	22.6	(0,3,2)
36.27	2.4769	1.1	(0,0,4)
37.14	2.4208	1.8	(2,1,-2)
37.33	2.4087	1.1	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-1.90675

eV/atom

Energy/atom

-5.96837

eV/atom

Energy above Hull

0.0377

eV/atom

Uncorrected Energy

-5.5954

eV/atom

Volume/atom

15.32

Å³

c/a Ratio

1.7221

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3481

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.543

Element Family

Metalloid-Nonmetal

Solute Fraction

0.457

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0063

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3667

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.637%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0744

smaller = more stable mixing

VEC

5.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9160

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.470

Family

O-rich Multi-Component

Matrix Element

O · 0.543

Related Tasks

Related computation task IDs (2)

aaadrobg aaaecdiq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766404

Reference Citation

The crystal structure and related material properties of Ba8Cu8O19 were obtained from the Materials Project database (MP-ID: mp-766404, 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_Ba8Cu8O19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75493000
_cell_length_b   9.40486782
_cell_length_c   9.91055499
_cell_angle_alpha   91.26330119
_cell_angle_beta   90.54894176
_cell_angle_gamma   90.05798501
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba8Cu8O19
_chemical_formula_sum   'Ba8 Cu8 O19'
_cell_volume   536.24701138
_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
  Ba  Ba0  1  0.98413000  0.74971500  0.00889700  1.0
  Ba  Ba1  1  0.99264700  0.25480800  0.00324200  1.0
  Ba  Ba2  1  0.50245200  0.50131100  0.83522500  1.0
  Ba  Ba3  1  0.99049000  0.98747400  0.67288000  1.0
  Ba  Ba4  1  0.47891900  0.75608800  0.50658100  1.0
  Ba  Ba5  1  0.49417100  0.25096600  0.51207300  1.0
  Ba  Ba6  1  0.00031800  0.51686100  0.32996600  1.0
  Ba  Ba7  1  0.49546200  0.99915700  0.16251600  1.0
  Cu  Cu8  1  0.49656200  0.13504200  0.82436000  1.0
  Cu  Cu9  1  0.49090800  0.86040300  0.82429000  1.0
  Cu  Cu10  1  0.00268900  0.63324300  0.65872700  1.0
  Cu  Cu11  1  0.01780500  0.36377200  0.66662900  1.0
  Cu  Cu12  1  0.98949000  0.87224000  0.32539100  1.0
  Cu  Cu13  1  0.01411800  0.14664400  0.30354900  1.0
  Cu  Cu14  1  0.51616600  0.36501500  0.17113400  1.0
  Cu  Cu15  1  0.50371100  0.63740200  0.16300900  1.0
  O  O16  1  0.48127100  0.76631600  0.98489800  1.0
  O  O17  1  0.48959800  0.23444600  0.98563800  1.0
  O  O18  1  0.69225300  0.99984600  0.90380700  1.0
  O  O19  1  0.22520300  0.75080900  0.75973600  1.0
  O  O20  1  0.79122400  0.25584400  0.74130400  1.0
  O  O21  1  0.25173900  0.25262000  0.74750400  1.0
  O  O22  1  0.76439500  0.72689500  0.74523700  1.0
  O  O23  1  0.48298800  0.99676200  0.67477300  1.0
  O  O24  1  0.23475700  0.49609300  0.59004200  1.0
  O  O25  1  0.79323400  0.48528000  0.59595600  1.0
  O  O26  1  0.97123800  0.77570400  0.48598700  1.0
  O  O27  1  0.18227100  0.01874700  0.41075800  1.0
  O  O28  1  0.72516600  0.75786000  0.26045100  1.0
  O  O29  1  0.28188200  0.26988500  0.26416900  1.0
  O  O30  1  0.26667100  0.73516400  0.24835300  1.0
  O  O31  1  0.75170100  0.26255800  0.27277700  1.0
  O  O32  1  0.98915000  0.99139000  0.16304900  1.0
  O  O33  1  0.29150600  0.49445600  0.10247800  1.0
  O  O34  1  0.73821200  0.50201400  0.09534600  1.0

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