CaB2

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1009695 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

CaB2

MP-ID

mp-1009695

Elements

Sites

Density

2.7941

g/cm³

Volume

36.67

Å³

Cell a

3.2264

Cell b

3.2264

Cell c

4.0674

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 20)

2θ	d (Å)	I	hkl
21.85	4.0674	18.2	(0,0,0,1)
32.03	2.7942	13.8	(1,-1,0,0)
32.03	2.7942	27.6	(1,0,-1,0)
39.11	2.3031	100.0	(1,0,-1,1)
44.55	2.0337	14.5	(0,0,0,2)
55.92	1.6443	5.2	(1,-1,0,2)
55.92	1.6443	10.5	(1,0,-1,2)
57.09	1.6132	12.5	(2,-1,-1,0)
57.09	1.6132	6.3	(1,1,-2,0)
61.87	1.4996	4.8	(2,-1,-1,1)
61.87	1.4996	2.4	(1,1,-2,1)
66.98	1.3971	1.4	(2,-2,0,0)
66.98	1.3971	2.9	(2,0,-2,0)
71.39	1.3213	4.6	(2,-2,0,1)
71.39	1.3213	9.2	(2,0,-2,1)
75.17	1.2639	10.4	(2,-1,-1,2)
75.17	1.2639	5.2	(1,1,-2,2)
78.40	1.2198	10.5	(1,0,-1,3)
84.05	1.1515	1.4	(2,-2,0,2)
84.05	1.1515	2.8	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.19184

eV/atom

Energy/atom

-7.43551

eV/atom

Energy above Hull

0.1920

eV/atom

Uncorrected Energy

-5.2552

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.2607

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

K_VRH

121.439

GPa

G_VRH

104.665

GPa

Young's Modulus E

243.919

GPa

Poisson Ratio ν

0.165

Pugh Ratio K/G

1.160

Vickers Hardness Est.

22.532

GPa

Ductility

Ductile

Anisotropy

0.057

Lame λ

51.662

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.575

Family

Binary Alloy

Matrix Element

B · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0570

Homogeneous Poisson ν

0.1650

Debye Temperature

869.9

Sound Velocity

6,732.4

m/s

Homogeneity

0.1650

Related Tasks

Related computation task IDs (5)

aaacimgj aaadcxur aaadrhpv aaaetqdv aaafcnlj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1009695

Reference Citation

The crystal structure and related material properties of CaB2 were obtained from the Materials Project database (MP-ID: mp-1009695, 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_CaB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22643057
_cell_length_b   3.22643057
_cell_length_c   4.06739200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001166
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaB2
_chemical_formula_sum   'Ca1 B2'
_cell_volume   36.66834072
_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  0.66666700  0.33333300  0.50000000  1.0
  B  B2  1  0.33333300  0.66666700  0.50000000  1.0

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