AgBO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-985292 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

AgBO3

MP-ID

mp-985292

Elements

Sites

Density

6.5487

g/cm³

Volume

42.26

Å³

Cell a

3.4833

Cell b

3.4833

Cell c

3.4833

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 9)

2θ	d (Å)	I	hkl
25.57	3.4833	86.8	(1,0,0)
36.48	2.4631	100.0	(1,1,0)
45.08	2.0111	76.2	(1,1,1)
52.54	1.7416	41.0	(2,0,0)
59.32	1.5578	35.5	(2,1,0)
65.66	1.4221	34.4	(2,1,1)
77.51	1.2315	22.7	(2,2,0)
83.21	1.1611	17.4	(3,0,0)
88.83	1.1015	16.1	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.54661

eV/atom

Energy/atom

-5.41986

eV/atom

Energy above Hull

1.0398

eV/atom

Uncorrected Energy

-5.0077

eV/atom

Volume/atom

8.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9871

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

6.5500

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.531%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7137

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.904

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

O · 0.600

Related Tasks

Related computation task IDs (5)

aaadnyrg aaadwkge aaadybqa aaaevlhe aaafjbse

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-985292

Reference Citation

The crystal structure and related material properties of AgBO3 were obtained from the Materials Project database (MP-ID: mp-985292, 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_AgBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.48328700
_cell_length_b   3.48328700
_cell_length_c   3.48328700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AgBO3
_chemical_formula_sum   'Ag1 B1 O3'
_cell_volume   42.26372549
_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
  Ag  Ag0  1  0.00000000  0.00000000  0.00000000  1.0
  B  B1  1  0.50000000  0.50000000  0.50000000  1.0
  O  O2  1  0.50000000  0.50000000  0.00000000  1.0
  O  O3  1  0.50000000  0.00000000  0.50000000  1.0
  O  O4  1  0.00000000  0.50000000  0.50000000  1.0

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