CaBO3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-984628 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

CaBO3

MP-ID

mp-984628

Elements

Sites

Density

3.8974

g/cm³

Volume

42.13

Å³

Cell a

3.4797

Cell b

3.4797

Cell c

3.4797

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
25.60	3.4797	14.4	(1,0,0)
36.52	2.4605	48.4	(1,1,0)
45.13	2.0090	100.0	(1,1,1)
52.60	1.7398	60.2	(2,0,0)
59.39	1.5562	7.9	(2,1,0)
65.73	1.4206	16.3	(2,1,1)
77.60	1.2303	29.8	(2,2,0)
83.31	1.1599	3.8	(3,0,0)
88.95	1.1004	7.5	(3,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.02094

eV/atom

Energy/atom

-6.72672

eV/atom

Energy above Hull

0.8976

eV/atom

Uncorrected Energy

-6.3145

eV/atom

Volume/atom

8.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0337

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000800

μB/Å³

Elastic Properties

K_VRH

195.881

GPa

G_VRH

59.159

GPa

Young's Modulus E

161.244

GPa

Poisson Ratio ν

0.363

Pugh Ratio K/G

3.311

Vickers Hardness Est.

2.362

GPa

Ductility

Brittle

Anisotropy

3.499

Lame λ

156.442

GPa

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

2.0039

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

56.838%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9964

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.861

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

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

3.4990

Homogeneous Poisson ν

0.3630

Debye Temperature

800.9

Sound Velocity

4,388.0

m/s

Homogeneity

0.3630

Related Tasks

Related computation task IDs (5)

aaadoalx aaadwojo aaadyazh aaaeteqx aaafcugg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-984628

Reference Citation

The crystal structure and related material properties of CaBO3 were obtained from the Materials Project database (MP-ID: mp-984628, 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_CaBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47968000
_cell_length_b   3.47968000
_cell_length_c   3.47968000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaBO3
_chemical_formula_sum   'Ca1 B1 O3'
_cell_volume   42.13256709
_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
  Ca  Ca0  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

Get direct link