material

MgCO3

ID:

mp-546079

DOI:

10.17188/1267137

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase Magnesium carbonate - post-magnesite, hypothetical Magnesite

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-2.082 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.380 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.08 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
MgCO3
Band Gap
5.194 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
C2221 [20]
Hall
C 2c 2
Point Group
222
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgF2 (mp-1249) <0 0 1> <1 1 1> -0.258 311.9
Fe2O3 (mp-24972) <1 1 1> <0 0 1> -0.245 247.9
ZrO2 (mp-2858) <0 1 1> <1 1 1> -0.113 311.9
WS2 (mp-224) <1 0 1> <1 1 1> -0.051 187.1
Mg (mp-153) <1 0 0> <1 0 1> -0.008 117.2
ZnO (mp-2133) <1 0 0> <1 0 1> 0.001 175.8
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.004 151.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.006 340.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.008 227.1
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.012 277.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.012 151.4
Si (mp-149) <1 1 0> <1 1 0> 0.013 340.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.014 340.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.014 340.7
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.015 265.0
CdS (mp-672) <1 1 0> <0 1 0> 0.016 149.6
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.020 340.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.021 151.4
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.023 64.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.024 312.4
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.025 162.0
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.026 281.2
AlN (mp-661) <0 0 1> <0 1 0> 0.029 235.1
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.031 277.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.031 75.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.033 75.7
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.034 234.4
GaN (mp-804) <1 1 1> <0 1 0> 0.036 363.3
BN (mp-984) <1 1 0> <0 1 0> 0.037 299.2
LaF3 (mp-905) <0 0 1> <1 1 0> 0.037 227.1
CdS (mp-672) <0 0 1> <1 1 0> 0.038 75.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.042 189.3
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.043 216.0
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.043 189.3
GaN (mp-804) <1 0 0> <1 0 1> 0.043 117.2
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.046 113.6
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.046 265.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.047 247.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.047 113.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.048 247.9
Mg (mp-153) <1 1 0> <1 1 0> 0.050 113.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.050 113.6
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.050 340.7
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.051 54.0
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.051 171.0
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.054 192.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.054 113.6
MgO (mp-1265) <1 1 1> <1 1 0> 0.054 189.3
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.054 192.3
LaF3 (mp-905) <1 0 1> <0 1 0> 0.054 213.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
241 54 86 0 0 0
54 231 11 0 0 0
86 11 104 0 0 0
0 0 0 15 0 0
0 0 0 0 33 0
0 0 0 0 0 -126
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.2 -5 0 0 0
-1.2 4.6 0.5 0 0 0
-5 0.5 13.7 0 0 0
0 0 0 67.9 0 0
0 0 0 0 30.2 0
0 0 0 0 0 -8
Shear Modulus GV
13 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
87 GPa
Elastic Anisotropy
-3.06
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KGe2BO6 (mp-556463) 0.7131 0.003 4
Na2P2PbO7 (mp-555933) 0.7142 0.000 4
KLi(PO3)2 (mp-559300) 0.7059 0.007 4
LiMn(PO3)3 (mp-762713) 0.6277 0.073 4
SNClO (mp-667281) 0.6502 0.291 4
SiO2 (mp-556257) 0.6809 0.413 2
PO2 (mp-562065) 0.6592 0.014 2
P4O7 (mp-542622) 0.7429 0.045 2
P4O9 (mp-541846) 0.6428 0.007 2
P4(SeO2)3 (mp-29467) 0.6174 0.064 3
HgSO4 (mp-3228) 0.6119 0.000 3
CaCO3 (mp-548403) 0.3973 0.312 3
As2SO6 (mp-27230) 0.6329 0.000 3
PNF2 (mp-560275) 0.5964 0.018 3
RbZnB(PO4)2 (mp-557658) 0.7463 0.000 5
CaBePO4F (mp-6899) 0.7049 0.006 5
P2SN3Cl5O (mp-556186) 0.6678 0.140 5
PS2N3(Cl2O)2 (mp-559089) 0.7084 0.241 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: C C O O O O C C O O O O Mg_pv Mg_pv O O O O Mg_pv Mg_pv O O O O
Final Energy/Atom
-6.7881 eV
Corrected Energy
-72.0947 eV
-72.0947 eV = -67.8809 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161821
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium carbonate - post-magnesite, hypothetical
  • Magnesite

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)