Ca(SbO3)2

Elasticity Data ELA

MP-ID: mp-9125 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Ca(SbO3)2

MP-ID

mp-9125

Elements

Sites

Density

5.2430

g/cm³

Volume

120.22

Å³

Cell a

5.2579

Cell b

5.2579

Cell c

5.0214

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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 24)

2θ	d (Å)	I	hkl
17.66	5.0214	77.0	(0,0,0,1)
19.49	4.5535	30.5	(1,0,-1,0)
26.42	3.3731	100.0	(1,0,-1,1)
34.10	2.6290	34.1	(2,-1,-1,0)
34.10	2.6290	17.1	(1,1,-2,0)
35.76	2.5107	10.0	(0,0,0,2)
38.66	2.3291	55.3	(2,-1,-1,1)
39.58	2.2767	1.1	(2,0,-2,0)
41.05	2.1987	5.3	(1,0,-1,2)
43.65	2.0736	7.5	(2,-2,0,1)
43.65	2.0736	15.1	(2,0,-2,1)
50.25	1.8157	62.8	(2,-1,-1,2)
53.22	1.7211	2.7	(3,-1,-2,0)
54.40	1.6866	5.0	(2,0,-2,2)
54.85	1.6738	1.8	(0,0,0,3)
56.53	1.6281	22.3	(3,-1,-2,1)
58.77	1.5710	9.0	(1,0,-1,3)
61.05	1.5178	6.8	(3,-3,0,0)
61.05	1.5178	13.6	(3,0,-3,0)
64.09	1.4529	4.5	(3,-3,0,1)
64.09	1.4529	8.9	(3,0,-3,1)
65.79	1.4196	3.0	(3,-1,-2,2)
66.19	1.4119	13.7	(2,-1,-1,3)
69.73	1.3486	6.6	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

-2.37095

eV/atom

Energy/atom

-6.80999

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.5908

eV/atom

Volume/atom

13.36

Å³

c/a Ratio

0.9550

Electronic Properties

Metallic

Non-metal

Band Gap

2.708

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

98.203

GPa

G_VRH

50.345

GPa

Young's Modulus E

128.992

GPa

Poisson Ratio ν

0.281

Pugh Ratio K/G

1.951

Vickers Hardness Est.

6.061

GPa

Ductility

Brittle

Anisotropy

0.878

Lame λ

64.640

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.8780

Homogeneous Poisson ν

0.2810

Debye Temperature

477.4

Sound Velocity

3,453.1

m/s

Homogeneity

0.2810

Related Tasks

Related computation task IDs (7)

aaabneeq aaacmzcx aaaemsvt aaaeumde aaaeysfp aaafjkjc aaagbmzz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9125

Reference Citation

The crystal structure and related material properties of Ca(SbO3)2 were obtained from the Materials Project database (MP-ID: mp-9125, 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_Ca(SbO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25791554
_cell_length_b   5.25791555
_cell_length_c   5.02144323
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000624
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca(SbO3)2
_chemical_formula_sum   'Ca1 Sb2 O6'
_cell_volume   120.22267125
_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
  Sb  Sb1  1  0.33333300  0.66666700  0.50000000  1.0
  Sb  Sb2  1  0.66666700  0.33333300  0.50000000  1.0
  O  O3  1  0.36817111  0.36817111  0.71712232  1.0
  O  O4  1  0.63182889  -0.00000000  0.71712232  1.0
  O  O5  1  -0.00000000  0.63182889  0.71712232  1.0
  O  O6  1  0.36817111  0.00000000  0.28287768  1.0
  O  O7  1  0.00000000  0.36817111  0.28287768  1.0
  O  O8  1  0.63182889  0.63182889  0.28287768  1.0

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