BaAgO2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-996979 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

BaAgO2

MP-ID

mp-996979

Elements

Sites

Density

6.2758

g/cm³

Volume

146.69

Å³

Cell a

8.9715

Cell b

8.9715

Cell c

4.3301

α Angle

90.00

β Angle

90.00

γ Angle

155.11

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
10.10	8.7607	2.2	(1,-1,0)
20.27	4.3804	10.5	(2,-2,0)
22.91	3.8819	3.8	(1,-1,1)
23.56	3.7760	15.3	(1,0,0)
27.67	3.2242	68.4	(2,-1,0)
29.00	3.0795	83.3	(2,-2,1)
30.61	2.9202	3.0	(3,-3,0)
31.43	2.8459	100.0	(1,0,1)
34.54	2.5966	14.9	(3,-2,0)
34.69	2.5861	18.3	(2,-1,1)
37.13	2.4211	5.3	(3,-3,1)
40.51	2.2269	1.8	(3,-2,1)
41.22	2.1902	19.6	(4,-4,0)
41.72	2.1651	30.9	(0,0,2)
43.05	2.1013	23.6	(4,-3,0)
46.46	1.9544	7.2	(4,-4,1)
46.81	1.9409	2.3	(2,-2,2)
47.00	1.9334	21.4	(1,1,0)
48.13	1.8904	29.3	(4,-3,1)
48.47	1.8782	3.5	(1,0,2)
50.80	1.7974	25.3	(2,-1,2)
51.68	1.7688	1.7	(3,-1,0)
52.21	1.7521	4.2	(5,-5,0)
52.62	1.7392	1.3	(3,-3,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.70764

eV/atom

Energy/atom

-5.37210

eV/atom

Energy above Hull

0.0430

eV/atom

Uncorrected Energy

-16.4886

eV/atom

Volume/atom

18.34

Å³

c/a Ratio

0.4827

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

67.271

GPa

G_VRH

27.745

GPa

Young's Modulus E

73.175

GPa

Poisson Ratio ν

0.319

Pugh Ratio K/G

2.425

Vickers Hardness Est.

1.957

GPa

Ductility

Brittle

Anisotropy

2.204

Lame λ

48.774

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

54.120%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0795

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.440

Family

O-rich Multi-Component

Matrix Element

O · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.2040

Homogeneous Poisson ν

0.3190

Debye Temperature

364.0

Sound Velocity

2,354.2

m/s

Homogeneity

0.3190

Related Tasks

Related computation task IDs (5)

aaadogtu aaadvqwx aaaeqejm aaafibrs aaagbguf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-996979

Reference Citation

The crystal structure and related material properties of BaAgO2 were obtained from the Materials Project database (MP-ID: mp-996979, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_BaAgO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.97151551
_cell_length_b   8.97151551
_cell_length_c   4.33013925
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   155.10950692
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaAgO2
_chemical_formula_sum   'Ba2 Ag2 O4'
_cell_volume   146.68889922
_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  0.33207259  0.66792741  0.25000000  1.0
  Ba  Ba1  1  0.66792741  0.33207259  0.75000000  1.0
  Ag  Ag2  1  0.06265972  0.93734028  0.25000000  1.0
  Ag  Ag3  1  0.93734028  0.06265972  0.75000000  1.0
  O  O4  1  0.18186929  0.81813071  0.25000000  1.0
  O  O5  1  0.94244692  0.05755308  0.25000000  1.0
  O  O6  1  0.81813071  0.18186929  0.75000000  1.0
  O  O7  1  0.05755308  0.94244692  0.75000000  1.0

Get direct link