material

HfBrN

ID:

mp-568346

DOI:

10.17188/1274380


Tags: High pressure experimental phase Hafnium nitride bromide (1/1/1) - alpha

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
-1.839 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
6.77 g/cm3

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

Decomposes To
Stable
Band Gap
2.131 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]
SiC (mp-8062) <1 1 1> <0 0 1> 0.004 132.9
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.006 280.9
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.008 280.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.009 223.9
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.010 148.3
Si (mp-149) <1 0 0> <1 1 0> 0.011 148.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.011 149.3
WS2 (mp-224) <1 1 1> <0 0 1> 0.015 236.2
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.018 261.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.020 177.2
AlN (mp-661) <0 0 1> <0 0 1> 0.020 59.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.023 191.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.028 247.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.029 221.5
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.031 280.9
C (mp-66) <1 0 0> <0 1 0> 0.034 64.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.037 247.2
ZnO (mp-2133) <1 0 0> <0 1 0> 0.037 194.6
WS2 (mp-224) <1 0 1> <1 0 1> 0.038 280.9
InAs (mp-20305) <1 1 0> <0 1 1> 0.039 106.9
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.040 106.9
C (mp-66) <1 1 0> <0 1 1> 0.043 35.6
BaTiO3 (mp-5986) <1 1 1> <0 1 0> 0.045 227.0
SiC (mp-8062) <1 1 0> <0 1 1> 0.045 106.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.046 197.8
SiC (mp-11714) <1 1 0> <0 1 1> 0.054 106.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.056 132.9
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.063 186.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.067 186.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.068 247.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.071 44.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.078 280.5
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.079 258.0
CdSe (mp-2691) <1 1 0> <0 1 1> 0.079 106.9
Ag (mp-124) <1 0 0> <0 0 1> 0.087 103.4
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.087 259.4
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.090 186.6
C (mp-48) <0 0 1> <0 1 1> 0.095 178.2
GaSb (mp-1156) <1 1 0> <0 1 1> 0.097 106.9
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.097 223.9
C (mp-48) <1 0 1> <1 0 0> 0.098 223.9
Cu (mp-30) <1 0 0> <0 1 0> 0.101 64.9
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.101 280.5
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.102 206.7
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.103 227.0
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.104 324.3
Al (mp-134) <1 1 1> <1 0 1> 0.105 280.9
KCl (mp-23193) <1 0 0> <0 1 0> 0.109 162.1
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.112 206.4
AlN (mp-661) <1 1 0> <0 1 1> 0.113 106.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
156 16 52 0 0 0
16 22 11 0 0 0
52 11 159 0 0 0
0 0 0 1 0 0
0 0 0 0 73 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
7.6 -4.4 -2.2 0 0 0
-4.4 50 -2 0 0 0
-2.2 -2 7.2 0 0 0
0 0 0 919.4 0 0
0 0 0 0 13.6 0
0 0 0 0 0 675.3
Shear Modulus GV
32 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
21 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
51.80
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiNCl (mp-27850) 0.3916 0.000 3
ZrBrN (mp-570157) 0.1377 0.014 3
ScBrO (mp-546279) 0.3904 0.000 3
ZrIN (mp-23052) 0.3685 0.000 3
CrBrO (mp-31725) 0.3207 0.033 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: Hf_pv Br N
Final Energy/Atom
-8.3510 eV
Corrected Energy
-50.1058 eV
-50.1058 eV = -50.1058 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95720
  • 250913
Submitted by
User remarks:
  • High pressure experimental phase
  • Hafnium 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)