BaCO3

Elasticity Data ELA

MP-ID: mp-674478 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

BaCO3

MP-ID

mp-674478

Elements

Sites

Density

3.6981

g/cm³

Volume

177.22

Å³

Cell a

7.6266

Cell b

7.6266

Cell c

7.6266

α Angle

41.67

β Angle

41.67

γ Angle

41.67

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

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
20.74	4.2835	59.6	(1,1,0)
25.52	3.4906	100.0	(2,1,1)
25.62	3.4769	5.3	(2,2,2)
33.03	2.7123	31.2	(1,0,-1)
35.53	2.5269	1.0	(2,1,0)
35.53	2.5269	2.1	(2,0,1)
39.32	2.2916	7.4	(0,0,2)
39.32	2.2916	14.9	(2,0,0)
39.53	2.2800	29.6	(3,3,2)
42.19	2.1418	15.2	(2,2,0)
42.26	2.1386	23.5	(3,2,1)
42.26	2.1386	11.8	(2,1,3)
47.70	1.9066	5.0	(4,3,3)
47.70	1.9066	2.5	(3,3,4)
52.26	1.7505	19.7	(2,1,-1)
52.43	1.7453	8.1	(4,2,2)
52.65	1.7385	5.6	(4,4,4)
54.60	1.6809	4.7	(3,1,0)
54.60	1.6809	9.3	(3,0,1)
58.98	1.5660	2.6	(1,1,-2)
58.98	1.5660	5.3	(2,-1,-1)
59.24	1.5598	6.6	(4,4,2)
63.37	1.4677	3.0	(4,3,1)
63.37	1.4677	6.0	(4,1,3)

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Energy Properties

Formation Energy/atom

-2.63287

eV/atom

Energy/atom

-7.83164

eV/atom

Energy above Hull

0.0499

eV/atom

Uncorrected Energy

-7.4194

eV/atom

Volume/atom

17.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

4.170

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

52.012

GPa

G_VRH

15.063

GPa

Young's Modulus E

41.211

GPa

Poisson Ratio ν

0.368

Pugh Ratio K/G

3.453

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

1.482

Lame λ

41.970

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

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.4820

Homogeneous Poisson ν

0.3680

Debye Temperature

660.2

Sound Velocity

2,274.6

m/s

Homogeneity

0.3680

Related Tasks

Related computation task IDs (5)

aaabqaos aaadvdsk aaaealai aaaephui aaafbhkp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-674478

Reference Citation

The crystal structure and related material properties of BaCO3 were obtained from the Materials Project database (MP-ID: mp-674478, 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_BaCO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.62660811
_cell_length_b   7.62660811
_cell_length_c   7.62660788
_cell_angle_alpha   41.66562433
_cell_angle_beta   41.66562433
_cell_angle_gamma   41.66562198
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCO3
_chemical_formula_sum   'Ba2 C2 O6'
_cell_volume   177.21712272
_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  0.50000000  0.50000000  0.50000000  1.0
  Ba  Ba1  1  0.00000000  0.00000000  0.00000000  1.0
  C  C2  1  0.75000000  0.75000000  0.75000000  1.0
  C  C3  1  0.25000000  0.25000000  0.25000000  1.0
  O  O4  1  0.75000000  0.50936200  0.99063800  1.0
  O  O5  1  0.50936200  0.99063800  0.75000000  1.0
  O  O6  1  0.99063800  0.75000000  0.50936200  1.0
  O  O7  1  0.49063800  0.00936200  0.25000000  1.0
  O  O8  1  0.25000000  0.49063800  0.00936200  1.0
  O  O9  1  0.00936200  0.25000000  0.49063800  1.0

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