material

MgBr2

ID:

mp-30034

DOI:

10.17188/1204466

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

Tags: High pressure experimental phase Magnesium bromide

Material Details

Final Magnetic Moment
-0.007 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
-1.511 eV

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

Energy Above Hull / Atom
0.000 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
3.33 g/cm3

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

Decomposes To
Stable
Band Gap
4.471 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 91.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.004 218.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.007 156.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.007 52.3
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.009 218.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.009 156.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.011 248.3
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.014 330.9
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.015 218.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.018 209.1
Si (mp-149) <1 0 0> <0 0 1> 0.018 209.1
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.019 330.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.019 245.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.022 245.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.023 52.3
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.025 236.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.026 169.9
SiC (mp-7631) <1 0 1> <1 0 1> 0.028 242.1
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.029 300.2
Si (mp-149) <1 1 1> <0 0 1> 0.030 52.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.031 169.9
C (mp-66) <1 1 0> <1 1 0> 0.032 141.8
Cu (mp-30) <1 1 1> <0 0 1> 0.033 91.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.033 52.3
C (mp-48) <1 1 0> <1 0 0> 0.035 163.8
AlN (mp-661) <1 0 1> <1 0 1> 0.035 211.8
GaN (mp-804) <0 0 1> <0 0 1> 0.035 117.6
InP (mp-20351) <1 1 1> <0 0 1> 0.036 248.3
GaN (mp-804) <1 1 1> <1 1 1> 0.037 245.2
PbS (mp-21276) <1 1 0> <1 0 0> 0.040 300.2
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.041 300.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.043 272.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.045 169.9
Mg (mp-153) <1 1 1> <1 1 1> 0.046 245.2
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.046 283.7
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.047 326.7
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.047 218.4
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.048 211.8
AlN (mp-661) <1 0 0> <1 0 0> 0.048 191.1
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.049 302.6
GaN (mp-804) <1 0 0> <1 0 0> 0.049 218.4
LaF3 (mp-905) <1 0 1> <0 0 1> 0.049 209.1
SiC (mp-8062) <1 0 0> <1 0 1> 0.049 151.3
Au (mp-81) <1 1 1> <0 0 1> 0.050 91.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.050 300.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.056 274.5
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.061 300.2
C (mp-48) <1 0 0> <0 0 1> 0.061 209.1
Mg (mp-153) <1 1 0> <1 1 0> 0.063 236.4
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.063 272.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
55 20 8 -0 0 -0
20 55 8 0 -0 -0
8 8 9 -0 0 -0
-0 0 -0 1 -0 -0
0 -0 0 -0 1 -0
-0 -0 -0 -0 -0 18
Compliance Tensor Sij (10-12Pa-1)
22.6 -6.1 -14.9 20.2 0 0
-6.1 22.6 -14.9 -20.2 0 0
-14.9 -14.9 143.1 0 0 0
20.2 -20.2 0 1974.4 0 0
0 0 0 0 1974.4 40.4
0 0 0 0 40.4 57.4
Shear Modulus GV
9 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
36.53
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.2154 0.000 3
CdIBr (mp-1025115) 0.2506 0.013 3
ZrTiSe4 (mp-570062) 0.2180 0.020 3
Li2UBr6 (mp-531472) 0.1918 0.001 3
Li2UI6 (mp-570813) 0.1495 0.000 3
Ta2CrNO5 (mp-782717) 0.6510 0.065 4
SrLa6OsI12 (mp-567419) 0.6730 0.000 4
Ta2CrNO5 (mp-849666) 0.6701 0.074 4
Ta2CrNO5 (mp-849504) 0.6829 0.062 4
NaLa6OsI12 (mp-569905) 0.5639 0.000 4
CaI2 (mp-30031) 0.0534 0.000 2
MnBr2 (mp-28306) 0.0271 0.000 2
HfS2 (mp-985829) 0.0638 0.000 2
ZrS2 (mp-1186) 0.0614 0.000 2
MnI2 (mp-28013) 0.0628 0.000 2
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: Mg_pv Br
Final Energy/Atom
-3.1320 eV
Corrected Energy
-9.3960 eV
-9.3960 eV = -9.3960 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52366
  • 165972
  • 165973
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium bromide

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)