material

ZrBrN

ID:

mp-570157

DOI:

10.17188/1268458


Tags: High pressure experimental phase

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
-1.721 eV

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

Energy Above Hull / Atom
0.014 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
4.50 g/cm3

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

Decomposes To
ZrBrN
Band Gap
1.696 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
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]
C (mp-48) <1 0 0> <0 1 0> -0.019 131.1
NdGaO3 (mp-3196) <1 1 0> <1 1 0> -0.018 299.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> -0.017 249.2
CsI (mp-614603) <1 0 0> <1 1 0> -0.016 299.1
Mg (mp-153) <1 1 0> <1 1 0> -0.014 149.5
TiO2 (mp-2657) <1 1 1> <1 1 0> -0.014 199.4
YAlO3 (mp-3792) <0 1 1> <1 0 0> -0.012 187.8
Fe2O3 (mp-24972) <1 1 0> <1 1 0> -0.005 249.2
Te2W (mp-22693) <0 1 1> <1 1 0> -0.004 299.1
CaF2 (mp-2741) <1 0 0> <1 1 0> -0.001 149.5
LaF3 (mp-905) <1 0 0> <0 1 0> -0.001 262.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.001 187.8
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.002 187.8
Mg (mp-153) <1 1 1> <1 0 0> 0.002 150.2
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.009 75.1
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.013 108.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.017 182.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.017 182.2
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.018 208.4
GaTe (mp-542812) <0 0 1> <1 0 0> 0.018 75.1
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.018 108.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.019 121.5
InSb (mp-20012) <1 1 0> <1 1 1> 0.019 312.6
GaP (mp-2490) <1 0 0> <1 1 0> 0.019 149.5
C (mp-66) <1 1 1> <0 1 0> 0.020 229.4
GaTe (mp-542812) <1 0 1> <0 0 1> 0.021 197.4
CdTe (mp-406) <1 1 0> <1 1 1> 0.021 312.6
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.026 229.4
LaF3 (mp-905) <0 0 1> <1 0 1> 0.026 324.1
GaN (mp-804) <1 1 0> <1 1 0> 0.028 199.4
LaF3 (mp-905) <1 0 1> <0 1 1> 0.029 72.2
Te2W (mp-22693) <0 0 1> <0 1 1> 0.030 288.9
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.033 249.2
KCl (mp-23193) <1 0 0> <0 1 0> 0.033 163.8
GaN (mp-804) <1 0 1> <0 1 0> 0.034 229.4
AlN (mp-661) <1 0 1> <0 1 0> 0.036 196.6
Cu (mp-30) <1 0 0> <0 1 0> 0.037 65.5
Al (mp-134) <1 1 0> <1 0 1> 0.042 202.6
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.045 262.1
AlN (mp-661) <1 1 0> <0 1 1> 0.047 108.3
Au (mp-81) <1 1 0> <0 1 1> 0.050 72.2
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.052 249.2
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.054 229.4
CdS (mp-672) <1 0 0> <1 0 0> 0.056 112.7
InAs (mp-20305) <1 0 0> <0 1 0> 0.057 229.4
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.057 182.2
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.058 229.4
CdS (mp-672) <0 0 1> <1 0 1> 0.062 121.5
SiC (mp-8062) <1 0 0> <0 1 0> 0.063 229.4
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.065 72.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
124 0 39 0 0 0
0 -5 -4 0 0 0
39 -4 135 0 0 0
0 0 0 4 0 0
0 0 0 0 66 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
8.8 2 -2.5 0 0 0
2 -198 -6.1 0 0 0
-2.5 -6.1 8 0 0 0
0 0 0 285.4 0 0
0 0 0 0 15.3 0
0 0 0 0 0 431.8
Shear Modulus GV
29 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
-5 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
1.42
Poisson's Ratio
0.06

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ScBrO (mp-546279) 0.2387 0.000 3
CrBrO (mp-31725) 0.3488 0.033 3
HfBrN (mp-568346) 0.0932 0.000 3
ZrIN (mp-23052) 0.3420 0.000 3
VBrO (mp-32497) 0.3066 0.000 3
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: Zr_sv Br N
Final Energy/Atom
-7.7641 eV
Corrected Energy
-46.5845 eV
-46.5845 eV = -46.5845 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27393
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium nitride bromide - alpha

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)