Ba5Bi5O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-674987 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Ba5Bi5O13

MP-ID

mp-674987

Elements

Sites

Density

7.4075

g/cm³

Volume

869.56

Å³

Cell a

6.3711

Cell b

6.3711

Cell c

25.6154

α Angle

80.67

β Angle

80.67

γ Angle

58.33

Space Group

Point Group

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
18.46	4.8051	1.1	(1,0,-2)
19.43	4.5681	9.6	(1,1,4)
20.36	4.3622	18.2	(1,0,-3)
22.66	3.9238	1.3	(1,0,-4)
25.67	3.4706	8.5	(1,0,6)
28.04	3.1822	100.0	(2,1,1)
28.14	3.1712	7.8	(2,1,2)
28.40	3.1431	7.4	(2,1,0)
28.53	3.1282	94.0	(1,0,7)
28.75	3.1050	31.3	(1,-1,0)
28.97	3.0817	22.4	(1,-1,1)
29.14	3.0644	54.4	(1,1,-6)
29.19	3.0592	1.2	(2,1,-1)
29.63	3.0146	3.0	(1,-1,2)
31.57	2.8339	7.6	(1,0,8)
34.94	2.5680	1.1	(2,0,4)
37.43	2.4026	1.3	(2,0,-4)
39.29	2.2933	15.7	(2,0,-5)
39.45	2.2840	31.0	(2,2,8)
41.40	2.1811	28.9	(2,0,-6)
43.74	2.0698	8.2	(2,0,-7)
44.46	2.0378	3.1	(3,2,5)
45.12	2.0094	2.6	(2,1,11)
45.42	1.9970	1.2	(2,-1,-2)

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Energy Properties

Formation Energy/atom

-2.22000

eV/atom

Energy/atom

-6.27950

eV/atom

Energy above Hull

0.0565

eV/atom

Uncorrected Energy

-5.8912

eV/atom

Volume/atom

18.90

Å³

c/a Ratio

4.0206

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0066

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.565

Element Family

Metalloid-Nonmetal

Solute Fraction

0.435

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9860

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1975

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.963%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0522

smaller = more stable mixing

VEC

3.783

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8975

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.472

Family

O-rich Multi-Component

Matrix Element

O · 0.565

Related Tasks

Related computation task IDs (2)

aaacbxyl aaacyzni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674987

Reference Citation

The crystal structure and related material properties of Ba5Bi5O13 were obtained from the Materials Project database (MP-ID: mp-674987, 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_Ba5Bi5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37110114
_cell_length_b   6.37110114
_cell_length_c   25.61536618
_cell_angle_alpha   80.66649677
_cell_angle_beta   80.66649677
_cell_angle_gamma   58.33466867
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba5Bi5O13
_chemical_formula_sum   'Ba10 Bi10 O26'
_cell_volume   869.56469024
_cell_formula_units_Z   2
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  0.29689500  0.83878100  0.85290200  1.0
  Ba  Ba1  1  0.75792100  0.15601300  0.65191300  1.0
  Ba  Ba2  1  0.22669700  0.47144900  0.45311100  1.0
  Ba  Ba3  1  0.50408900  0.97266000  0.25144700  1.0
  Ba  Ba4  1  0.83230800  0.44806900  0.04570700  1.0
  Ba  Ba5  1  0.02734000  0.49591100  0.74855300  1.0
  Ba  Ba6  1  0.52855100  0.77330300  0.54688900  1.0
  Ba  Ba7  1  0.84398700  0.24207900  0.34808700  1.0
  Ba  Ba8  1  0.16121900  0.70310500  0.14709800  1.0
  Ba  Ba9  1  0.55193100  0.16769200  0.95429300  1.0
  Bi  Bi10  1  0.93276000  0.49626800  0.89668100  1.0
  Bi  Bi11  1  0.40576400  0.79638200  0.70036500  1.0
  Bi  Bi12  1  0.87907900  0.12092100  0.50000000  1.0
  Bi  Bi13  1  0.20361800  0.59423600  0.29963500  1.0
  Bi  Bi14  1  0.50373200  0.06724000  0.10331900  1.0
  Bi  Bi15  1  0.67911000  0.12749200  0.80406900  1.0
  Bi  Bi16  1  0.14748100  0.43713900  0.60262500  1.0
  Bi  Bi17  1  0.56286100  0.85251900  0.39737400  1.0
  Bi  Bi18  1  0.87250800  0.32089000  0.19593100  1.0
  Bi  Bi19  1  0.20039400  0.79960600  0.00000000  1.0
  O  O20  1  0.56765100  0.91816200  0.75216400  1.0
  O  O21  1  0.01988200  0.22589300  0.56117000  1.0
  O  O22  1  0.38079100  0.72964400  0.35134800  1.0
  O  O23  1  0.69904400  0.19326300  0.15054500  1.0
  O  O24  1  0.06653200  0.68780000  0.93716800  1.0
  O  O25  1  0.07283000  0.88937000  0.75987700  1.0
  O  O26  1  0.52476000  0.25476000  0.55206900  1.0
  O  O27  1  0.74524000  0.47524000  0.44793100  1.0
  O  O28  1  0.11063000  0.92717000  0.24012300  1.0
  O  O29  1  0.56420500  0.66307800  0.94921500  1.0
  O  O30  1  0.33692200  0.43579500  0.05078500  1.0
  O  O31  1  0.80673700  0.30095600  0.84945500  1.0
  O  O32  1  0.27035600  0.61920900  0.64865200  1.0
  O  O33  1  0.77410700  0.98011800  0.43883000  1.0
  O  O34  1  0.08183800  0.43234900  0.24783600  1.0
  O  O35  1  0.31220000  0.93346800  0.06283200  1.0
  O  O36  1  0.31784100  0.25946300  0.85425600  1.0
  O  O37  1  0.56575200  0.42537400  0.74183500  1.0
  O  O38  1  0.78432600  0.59796800  0.65241800  1.0
  O  O39  1  0.00592700  0.72364400  0.54048900  1.0
  O  O40  1  0.27635600  0.99407300  0.45951100  1.0
  O  O41  1  0.40203200  0.21567400  0.34758200  1.0
  O  O42  1  0.57462600  0.43424800  0.25816500  1.0
  O  O43  1  0.74053700  0.68215900  0.14574400  1.0
  O  O44  1  0.80067500  0.95565700  0.04305700  1.0
  O  O45  1  0.04434300  0.19932500  0.95694300  1.0

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