BaMg(CO3)2

弹性数据 ELA

MP-ID: mp-6504 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

BaMg(CO3)2

MP-ID

mp-6504

Elements

Sites

Density

3.6890

g/cm³

Volume

126.78

Å³

Cell a

6.3672

Cell b

6.3672

Cell c

6.3672

α Angle

47.13

β Angle

47.13

γ Angle

47.13

Space Group

R-3m

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
15.69	5.6481	32.9	(1,1,1)
20.82	4.2669	53.7	(1,0,0)
22.74	3.9111	62.2	(1,1,0)
29.24	3.0547	100.0	(2,1,1)
29.24	3.0547	50.0	(1,1,2)
31.68	2.8241	1.3	(2,2,2)
33.35	2.6869	15.0	(2,2,1)
33.35	2.6869	30.0	(2,1,2)
35.26	2.5455	43.6	(1,0,-1)
38.80	2.3207	11.2	(2,1,0)
38.80	2.3207	22.3	(2,0,1)
41.30	2.1861	41.5	(1,1,-1)
42.37	2.1335	35.1	(2,0,0)
42.61	2.1219	8.6	(3,2,2)
42.61	2.1219	4.3	(2,2,3)
46.44	1.9555	12.6	(2,2,0)
47.63	1.9092	10.1	(3,3,2)
47.63	1.9092	20.1	(3,2,3)
48.12	1.8908	28.8	(3,2,1)
48.12	1.8908	14.4	(2,1,3)
48.34	1.8827	6.2	(3,3,3)
55.40	1.6584	3.6	(2,0,-1)
55.40	1.6584	1.8	(1,0,-2)
56.26	1.6351	23.4	(2,1,-1)

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Energy Properties

Formation Energy/atom

-2.55726

eV/atom

Energy/atom

-7.72717

eV/atom

Energy above Hull

0.0052

eV/atom

Uncorrected Energy

-7.3150

eV/atom

Volume/atom

12.68

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

4.085

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0013

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

73.809

GPa

G_VRH

30.686

GPa

Young's Modulus E

80.853

GPa

Poisson Ratio ν

0.317

Pugh Ratio K/G

2.405

Vickers Hardness Est.

2.308

GPa

Ductility

Brittle

Anisotropy

2.414

Lame λ

53.352

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

2.4140

Homogeneous Poisson ν

0.3170

Debye Temperature

741.7

Sound Velocity

3,228.7

m/s

Homogeneity

0.3170

Related Tasks

Related computation task IDs (3)

aaabmffr aaadsxvr aaadyomr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-6504

Reference Citation

The crystal structure and related material properties of BaMg(CO3)2 were obtained from the Materials Project database (MP-ID: mp-6504, 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_BaMg(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36716362
_cell_length_b   6.36716362
_cell_length_c   6.36716285
_cell_angle_alpha   47.12997841
_cell_angle_beta   47.12997841
_cell_angle_gamma   47.12997745
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaMg(CO3)2
_chemical_formula_sum   'Ba1 Mg1 C2 O6'
_cell_volume   126.77913208
_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
  Ba  Ba0  1  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  C  C2  1  0.76000300  0.76000300  0.76000300  1.0
  C  C3  1  0.23999700  0.23999700  0.23999700  1.0
  O  O4  1  0.61081900  0.05157200  0.61081900  1.0
  O  O5  1  0.05157200  0.61081900  0.61081900  1.0
  O  O6  1  0.38918100  0.38918100  0.94842800  1.0
  O  O7  1  0.38918100  0.94842800  0.38918100  1.0
  O  O8  1  0.94842800  0.38918100  0.38918100  1.0
  O  O9  1  0.61081900  0.61081900  0.05157200  1.0

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