Ba2In2O5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673678 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Ba2In2O5

MP-ID

mp-673678

Elements

Sites

Density

6.0668

g/cm³

Volume

159.93

Å³

Cell a

6.0656

Cell b

6.0659

Cell c

6.1051

α Angle

119.77

β Angle

119.77

γ Angle

90.00

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
17.83	4.9754	3.2	(0,1,0)
17.83	4.9752	3.2	(1,0,0)
17.83	4.9737	3.2	(0,1,-1)
17.83	4.9736	3.2	(1,0,-1)
29.24	3.0538	100.0	(1,1,0)
29.25	3.0530	100.0	(1,-1,-1)
29.25	3.0529	100.0	(1,-1,1)
29.26	3.0523	99.9	(1,1,-2)
29.45	3.0330	86.8	(0,2,-1)
29.45	3.0328	86.8	(2,0,-1)
34.29	2.6151	1.2	(0,1,1)
34.29	2.6150	1.2	(1,0,1)
34.30	2.6143	1.2	(1,0,-2)
34.30	2.6143	1.2	(0,1,-2)
36.11	2.4877	3.5	(0,2,0)
36.11	2.4876	3.5	(2,0,0)
36.12	2.4869	3.5	(0,2,-2)
36.12	2.4868	3.5	(2,0,-2)
41.55	2.1733	51.6	(0,0,2)
42.13	2.1447	54.2	(2,2,-2)
42.14	2.1445	54.2	(2,-2,0)
51.74	1.7669	16.3	(0,2,1)
51.74	1.7668	16.3	(2,0,1)
51.76	1.7663	16.3	(0,2,-3)

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Energy Properties

Formation Energy/atom

-2.27109

eV/atom

Energy/atom

-6.05955

eV/atom

Energy above Hull

0.1513

eV/atom

Uncorrected Energy

-5.6779

eV/atom

Volume/atom

17.77

Å³

c/a Ratio

1.0065

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.556

Element Family

Metalloid-Nonmetal

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9950

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2727

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.700%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0872

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9057

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.403

Family

O-rich Multi-Component

Matrix Element

O · 0.556

Related Tasks

Related computation task IDs (5)

aaadoide aaadvsbw aaaecfra aaaeqhqd aaafbhpv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673678

Reference Citation

The crystal structure and related material properties of Ba2In2O5 were obtained from the Materials Project database (MP-ID: mp-673678, 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_Ba2In2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06562400
_cell_length_b   6.06592801
_cell_length_c   6.10508341
_cell_angle_alpha   119.77301373
_cell_angle_beta   119.77266882
_cell_angle_gamma   89.99622180
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2In2O5
_chemical_formula_sum   'Ba2 In2 O5'
_cell_volume   159.92579397
_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  0.24963700  0.75039600  0.50253400  1.0
  Ba  Ba1  1  0.74661200  0.25071100  0.49947500  1.0
  In  In2  1  0.02065200  0.02186300  0.04063200  1.0
  In  In3  1  0.48321300  0.48435600  0.96576200  1.0
  O  O4  1  0.75311500  0.25684600  0.00908100  1.0
  O  O5  1  0.25336200  0.25821000  0.50413700  1.0
  O  O6  1  0.75555300  0.74912500  0.99939200  1.0
  O  O7  1  0.26186100  0.76001800  0.01089900  1.0
  O  O8  1  0.25153500  0.25173700  0.00245700  1.0

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