Ba10Cu5O17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-766417 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ba10Cu5O17

MP-ID

mp-766417

Elements

Sites

Density

6.1465

g/cm³

Volume

530.32

Å³

Cell a

5.7427

Cell b

9.0311

Cell c

10.7392

α Angle

93.82

β Angle

91.73

γ Angle

107.14

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
13.71	6.4603	3.8	(0,1,1)
22.61	3.9323	12.8	(1,1,-1)
22.61	3.9323	12.8	(1,0,-2)
23.40	3.8019	6.6	(1,-2,1)
23.41	3.8001	6.6	(1,-1,2)
27.62	3.2302	34.4	(0,2,2)
29.98	2.9803	66.9	(1,2,0)
29.98	2.9802	66.8	(1,-1,-3)
30.58	2.9231	74.5	(1,-3,0)
30.61	2.9206	74.4	(1,0,3)
31.17	2.8693	99.2	(2,-1,0)
31.29	2.8589	100.0	(0,2,-3)
41.21	2.1904	4.7	(1,3,1)
41.21	2.1904	4.7	(1,-2,-4)
41.66	2.1677	6.3	(1,-4,-1)
41.70	2.1660	6.2	(1,1,4)
41.95	2.1534	30.3	(0,3,3)
42.11	2.1458	16.7	(2,-3,-2)
42.14	2.1446	16.7	(2,1,2)
42.20	2.1415	17.0	(0,4,-1)
42.23	2.1402	16.8	(0,0,5)
43.86	2.0641	47.0	(2,1,-3)
45.62	1.9885	42.5	(2,-3,3)
50.22	1.8166	1.0	(3,-1,-2)

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Energy Properties

Formation Energy/atom

-2.21248

eV/atom

Energy/atom

-6.08126

eV/atom

Energy above Hull

0.0056

eV/atom

Uncorrected Energy

-15.1914

eV/atom

Volume/atom

16.57

Å³

c/a Ratio

1.8701

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9984

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001880

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.531

Element Family

Metalloid-Nonmetal

Solute Fraction

0.469

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9896

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2272

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.837%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1516

smaller = more stable mixing

VEC

4.469

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9007

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.479

Family

O-rich Multi-Component

Matrix Element

O · 0.531

Related Tasks

Related computation task IDs (2)

aaabzfgj aaagbctf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766417

Reference Citation

The crystal structure and related material properties of Ba10Cu5O17 were obtained from the Materials Project database (MP-ID: mp-766417, 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_Ba10Cu5O17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.74265755
_cell_length_b   9.03112443
_cell_length_c   10.73917485
_cell_angle_alpha   93.81564299
_cell_angle_beta   91.72720255
_cell_angle_gamma   107.14163626
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba10Cu5O17
_chemical_formula_sum   'Ba10 Cu5 O17'
_cell_volume   530.31807788
_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  0.41106411  0.32546269  0.88198181  1.0
  Ba  Ba1  1  0.03359771  0.53025585  0.68412367  1.0
  Ba  Ba2  1  0.78130655  0.07102624  0.71675945  1.0
  Ba  Ba3  1  0.39509096  0.27304858  0.51255307  1.0
  Ba  Ba4  1  0.96640229  0.46974415  0.31587633  1.0
  Ba  Ba5  1  0.21869345  0.92897376  0.28324055  1.0
  Ba  Ba6  1  0.60490904  0.72695142  0.48744693  1.0
  Ba  Ba7  1  0.80106777  0.12678853  0.08884774  1.0
  Ba  Ba8  1  0.58893589  0.67453731  0.11801819  1.0
  Ba  Ba9  1  0.19893223  0.87321147  0.91115226  1.0
  Cu  Cu10  1  0.61533462  0.70737999  0.79416339  1.0
  Cu  Cu11  1  0.79230848  0.10167661  0.39880107  1.0
  Cu  Cu12  1  0.20769152  0.89832339  0.60119893  1.0
  Cu  Cu13  1  0.38466538  0.29262001  0.20583661  1.0
  Cu  Cu14  1  -0.00000000  0.50000000  -0.00000000  1.0
  O  O15  1  0.91151666  0.32439865  0.88399598  1.0
  O  O16  1  0.54421947  0.52109709  0.69084648  1.0
  O  O17  1  0.27948485  0.08359254  0.71102539  1.0
  O  O18  1  0.90069558  0.27091423  0.52487108  1.0
  O  O19  1  0.45578053  0.47890291  0.30915352  1.0
  O  O20  1  0.40861175  0.79649285  0.70385322  1.0
  O  O21  1  0.92297971  0.80751832  0.69317613  1.0
  O  O22  1  0.50000000  -0.00000000  0.50000000  1.0
  O  O23  1  0.59138825  0.20350715  0.29614678  1.0
  O  O24  1  0.07702029  0.19248168  0.30682387  1.0
  O  O25  1  0.72230210  0.41469538  0.08561213  1.0
  O  O26  1  0.09930442  0.72908577  0.47512892  1.0
  O  O27  1  0.28855848  0.13200032  0.07646631  1.0
  O  O28  1  0.72051515  0.91640746  0.28897461  1.0
  O  O29  1  0.08848334  0.67560135  0.11600402  1.0
  O  O30  1  0.71144152  0.86799968  0.92353369  1.0
  O  O31  1  0.27769790  0.58530462  0.91438787  1.0

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