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BaMg(CO3)2

Elasticity Data ELA

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

Basic Information

Formula
BaMg(CO3)2
MP-ID
mp-6504
Elements
4
Sites
10
Density
3.6890
g/cm³
Volume
126.78
ų
Cell a
6.3672
Å
Cell b
6.3672
Å
Cell c
6.3672
Å
α Angle
47.13
°
β Angle
47.13
°
γ Angle
47.13
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Non-metal
Band Gap
4.085
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

KVRH
73.809
GPa
GVRH
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

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 AU
2.4140
Homogeneous Poisson ν
0.3170
Debye Temperature
741.7
K
Sound Velocity
3,228.7
m/s
Homogeneity
0.3170

Related Tasks

Related computation task IDs (3)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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