CaMg(CO3)2

Elasticity Data ELA

MP-ID: mp-6459 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

CaMg(CO3)2

MP-ID

mp-6459

Elements

Sites

Density

2.8700

g/cm³

Volume

106.69

Å³

Cell a

5.9936

Cell b

5.9936

Cell c

5.9936

α Angle

47.39

β Angle

47.39

γ Angle

47.39

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
22.03	4.0356	2.1	(1,0,0)
24.08	3.6954	4.5	(1,1,0)
31.05	2.8804	100.0	(2,1,1)
33.76	2.6547	4.9	(2,2,2)
35.46	2.5318	5.8	(2,2,1)
37.34	2.4085	10.8	(1,0,-1)
41.16	2.1934	20.2	(2,1,0)
41.16	2.1934	10.1	(1,0,2)
43.77	2.0682	3.1	(1,-1,1)
43.77	2.0682	1.6	(1,1,-1)
44.92	2.0178	14.9	(2,0,0)
49.32	1.8477	4.9	(2,2,0)
50.81	1.7968	18.2	(3,3,2)
51.21	1.7838	23.7	(3,2,1)
51.65	1.7698	1.5	(3,3,3)
58.85	1.5691	4.5	(2,0,-1)
59.79	1.5467	10.3	(2,1,-1)
63.45	1.4660	4.9	(3,1,0)
63.45	1.4660	2.5	(1,0,3)
64.73	1.4402	2.1	(4,2,2)
64.73	1.4402	1.1	(2,2,4)
65.44	1.4262	4.2	(4,3,2)
66.12	1.4131	1.0	(3,0,2)
66.12	1.4131	2.0	(3,2,0)

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Energy Properties

Formation Energy/atom

-2.56878

eV/atom

Energy/atom

-7.74736

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.0084

eV/atom

Volume/atom

10.67

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

5.009

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

88.959

GPa

G_VRH

41.324

GPa

Young's Modulus E

107.350

GPa

Poisson Ratio ν

0.299

Pugh Ratio K/G

2.153

Vickers Hardness Est.

4.193

GPa

Ductility

Brittle

Anisotropy

1.488

Lame λ

61.410

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

1.4880

Homogeneous Poisson ν

0.2990

Debye Temperature

732.1

Sound Velocity

4,237.8

m/s

Homogeneity

0.2990

Related Tasks

Related computation task IDs (4)

aaabmhhl aaadjqxb aaadsccj aaahikty

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6459

Reference Citation

The crystal structure and related material properties of CaMg(CO3)2 were obtained from the Materials Project database (MP-ID: mp-6459, 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_CaMg(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.99360564
_cell_length_b   5.99360564
_cell_length_c   5.99360519
_cell_angle_alpha   47.38753440
_cell_angle_beta   47.38753440
_cell_angle_gamma   47.38753763
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg(CO3)2
_chemical_formula_sum   'Ca1 Mg1 C2 O6'
_cell_volume   106.69113680
_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
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  C  C2  1  0.24257952  0.24257952  0.24257952  1.0
  C  C3  1  0.75742048  0.75742048  0.75742048  1.0
  O  O4  1  0.27814640  0.49243491  0.96042136  1.0
  O  O5  1  0.96042136  0.27814640  0.49243491  1.0
  O  O6  1  0.49243491  0.96042136  0.27814640  1.0
  O  O7  1  0.72185360  0.50756509  0.03957864  1.0
  O  O8  1  0.03957864  0.72185360  0.50756509  1.0
  O  O9  1  0.50756509  0.03957864  0.72185360  1.0

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