material

NiBr2

ID:

mp-27637

DOI:

10.17188/1201834


Tags: High pressure experimental phase Nickel bromide

Material Details

Final Magnetic Moment
-0.001 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
-0.362 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
4.97 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
R3m [166]
Hall
-R 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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 187.2
Mg (mp-153) <0 0 1> <0 0 1> 0.000 35.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.003 206.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.004 315.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.005 152.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.007 152.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.008 35.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.008 35.1
BN (mp-984) <1 0 1> <0 0 1> 0.008 222.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.022 222.3
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.022 327.5
Mg (mp-153) <1 0 1> <0 0 1> 0.026 152.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.026 137.6
Mg (mp-153) <1 1 1> <1 0 1> 0.028 209.3
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.029 238.2
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.029 46.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.030 175.5
NaCl (mp-22862) <1 1 1> <0 0 1> 0.033 222.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.033 315.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.034 315.8
Mg (mp-153) <1 0 0> <0 0 1> 0.037 198.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.038 105.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.040 304.1
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.044 175.5
WS2 (mp-224) <1 0 0> <0 0 1> 0.044 269.0
Ga2O3 (mp-886) <1 1 -1> <1 1 0> 0.044 238.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.045 275.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.046 222.3
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.047 245.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.047 245.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.049 222.3
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.051 269.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.051 245.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.054 137.6
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.055 175.5
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.055 175.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.055 315.8
GaN (mp-804) <1 0 1> <0 0 1> 0.060 152.1
BN (mp-984) <0 0 1> <0 0 1> 0.060 105.3
C (mp-48) <0 0 1> <0 0 1> 0.067 46.8
AlN (mp-661) <1 1 1> <0 0 1> 0.071 339.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.072 245.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.073 152.1
KCl (mp-23193) <1 0 0> <1 1 0> 0.074 119.1
InP (mp-20351) <1 1 1> <0 0 1> 0.075 187.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.084 140.4
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.088 280.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.088 105.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.093 175.5
LaF3 (mp-905) <1 1 0> <0 0 1> 0.096 93.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 20 5 0 0 0
20 69 5 -0 -0 0
5 5 11 0 -0 0
0 -0 0 1 0 -0
0 -0 -0 0 1 0
0 0 0 -0 0 25
Compliance Tensor Sij (10-12Pa-1)
16.1 -4.2 -5.9 -9.2 0 0
-4.2 16.1 -5.9 9.2 0 0
-5.9 -5.9 99.6 0 0 0
-9.2 9.2 0 1901.7 0 0
0 0 0 0 1901.7 -18.4
0 0 0 0 -18.4 40.6
Shear Modulus GV
13 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
49.12
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2UBr6 (mp-675438) 0.0907 0.000 3
CdIBr (mp-1025115) 0.1673 0.013 3
HfTeSe4 (mp-989651) 0.2219 0.012 3
BiTeCl (mp-28944) 0.2194 0.000 3
Li2UBr6 (mp-531472) 0.1194 0.001 3
LiV2OF5 (mp-765048) 0.6531 0.045 4
Ta2CrNO5 (mp-782717) 0.6501 0.065 4
SrLa6OsI12 (mp-567419) 0.6136 0.000 4
NaLa6OsI12 (mp-569905) 0.5121 0.000 4
LiMnFeF6 (mp-566418) 0.6445 0.000 4
Tb2C (mp-692) 0.0693 0.000 2
CoCl2 (mp-23240) 0.0597 0.000 2
CdBr2 (mp-568690) 0.0467 0.001 2
Ho2C (mp-1640) 0.0575 0.000 2
Dy2C (mp-12574) 0.0630 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: Ni_pv Br
Final Energy/Atom
-3.3749 eV
Corrected Energy
-10.1246 eV
-10.1246 eV = -10.1246 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 22106
Submitted by
User remarks:
  • High pressure experimental phase
  • Nickel 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)