material

Sr2BrN

ID:

mp-23056

DOI:

10.17188/1199201


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
-1.392 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
4.45 g/cm3

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

Decomposes To
Stable
Band Gap
1.846 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 122.0
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.003 108.5
C (mp-48) <0 0 1> <0 0 1> 0.008 162.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.008 94.9
CdS (mp-672) <1 0 0> <0 0 1> 0.016 257.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.021 176.3
Ni (mp-23) <1 1 1> <0 0 1> 0.022 257.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.024 217.0
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.027 284.8
InP (mp-20351) <1 0 0> <0 0 1> 0.028 284.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.029 94.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.030 162.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.043 94.9
AlN (mp-661) <0 0 1> <0 0 1> 0.045 162.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.047 271.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.056 217.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.068 284.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.071 217.0
Al (mp-134) <1 1 1> <0 0 1> 0.072 257.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.080 284.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.090 244.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.091 284.8
PbS (mp-21276) <1 1 0> <0 0 1> 0.096 203.4
Te2W (mp-22693) <0 1 1> <0 0 1> 0.099 176.3
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.105 339.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.109 162.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.115 257.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.121 217.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.122 203.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.122 257.6
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.123 325.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.125 311.9
BN (mp-984) <0 0 1> <0 0 1> 0.128 217.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.128 94.9
C (mp-48) <1 0 0> <1 0 0> 0.129 175.8
SiC (mp-11714) <1 0 0> <0 0 1> 0.132 339.0
Cu (mp-30) <1 1 0> <0 0 1> 0.141 366.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.144 217.0
Mg (mp-153) <1 1 0> <0 0 1> 0.146 284.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.149 217.0
C (mp-48) <1 0 1> <1 0 0> 0.154 263.7
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.154 217.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.156 366.1
C (mp-66) <1 1 0> <0 0 1> 0.159 366.1
InP (mp-20351) <1 1 0> <0 0 1> 0.160 203.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.164 284.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.165 257.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.166 217.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.179 217.0
CdS (mp-672) <1 1 0> <1 1 0> 0.180 152.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 26 22 5 -0 -0
26 83 22 -5 0 -0
22 22 84 0 0 -0
5 -5 0 24 -0 0
-0 0 0 -0 24 5
-0 -0 -0 0 5 29
Compliance Tensor Sij (10-12Pa-1)
14.2 -3.9 -2.7 -3.8 0 0
-3.9 14.2 -2.7 3.8 0 0
-2.7 -2.7 13.3 0 0 0
-3.8 3.8 0 43.3 0 0
0 0 0 0 43.3 -7.7
0 0 0 0 -7.7 36.2
Shear Modulus GV
27 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
26 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KScO2 (mp-8188) 0.1060 0.000 3
CsYbS2 (mp-9090) 0.0784 0.325 3
CsCeS2 (mp-7015) 0.0883 0.000 3
Ba2BrN (mp-1018098) 0.1120 0.000 3
CsEuS2 (mp-1076928) 0.0630 0.053 3
Na3Ni2SbO6 (mp-971678) 0.6519 0.000 4
Na2Li(NiO2)3 (mp-773956) 0.7256 0.032 4
Na3Co2SbO6 (mp-19087) 0.6935 0.000 4
SbTe (mp-7716) 0.5773 0.854 2
Bi8Se7 (mp-680214) 0.5622 0.011 2
Ag2O (mp-7711) 0.4698 0.116 2
AlCl3 (mp-25470) 0.4932 0.910 2
Sb2Te3 (mp-1201) 0.5656 1.017 2
Na6MnNi3(SbO6)2 (mp-1094109) 0.6844 0.003 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: N Br Sr_sv
Final Energy/Atom
-4.6305 eV
Corrected Energy
-18.5221 eV
-18.5221 eV = -18.5221 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 172600
  • 172601
Submitted by
User remarks:
  • High pressure experimental phase
  • Distrontium nitride 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)