material

ThBrN

ID:

mp-28066

DOI:

10.17188/1202187

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

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
-2.095 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
7.55 g/cm3

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

Decomposes To
Stable
Band Gap
2.639 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 33.0
WS2 (mp-224) <1 0 0> <1 0 1> 0.001 272.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.002 249.6
GaAs (mp-2534) <1 1 0> <1 0 0> 0.003 141.2
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.003 141.2
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.004 210.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.004 33.0
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.004 282.4
Mg (mp-153) <1 0 1> <1 0 0> 0.004 282.4
CaCO3 (mp-3953) <1 1 0> <1 1 0> 0.006 149.8
GaAs (mp-2534) <1 1 1> <1 0 0> 0.008 282.4
Ge (mp-32) <1 1 0> <1 0 0> 0.012 141.2
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.013 262.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.014 181.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.014 181.4
C (mp-66) <1 1 1> <1 0 0> 0.016 176.5
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.018 249.6
GaSe (mp-1943) <1 0 0> <1 1 0> 0.018 199.7
C (mp-48) <1 0 1> <1 0 0> 0.019 141.2
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.021 176.5
Ge (mp-32) <1 1 1> <1 0 0> 0.025 282.4
GaSe (mp-1943) <1 0 1> <1 1 1> 0.025 210.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.027 176.5
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.028 157.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.030 70.6
Ge (mp-32) <1 0 0> <0 0 1> 0.030 33.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.031 148.4
BN (mp-984) <1 1 1> <1 0 1> 0.034 233.8
Si (mp-149) <1 0 0> <0 0 1> 0.036 148.4
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.036 282.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.039 105.9
TiO2 (mp-390) <1 1 0> <1 0 1> 0.040 155.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.040 262.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.040 82.5
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.041 262.9
Al (mp-134) <1 1 0> <1 0 0> 0.043 70.6
Cu (mp-30) <1 0 0> <0 0 1> 0.047 66.0
C (mp-48) <1 0 0> <1 0 0> 0.057 211.8
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.057 141.2
AlN (mp-661) <1 0 1> <0 0 1> 0.061 197.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.061 353.0
Mg (mp-153) <1 1 0> <1 1 1> 0.062 315.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.063 263.9
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.064 230.9
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.065 249.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.067 149.8
ZnO (mp-2133) <1 1 1> <1 1 1> 0.067 157.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.071 214.4
Al (mp-134) <1 0 0> <0 0 1> 0.073 16.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.075 70.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 32 6 0 0 0
32 137 6 0 0 0
6 6 4 0 0 0
0 0 0 6 0 0
0 0 0 0 6 0
0 0 0 0 0 62
Compliance Tensor Sij (10-12Pa-1)
8.1 -1.5 -9.3 0 0 0
-1.5 8.1 -9.3 0 0 0
-9.3 -9.3 253.9 0 0 0
0 0 0 177.8 0 0
0 0 0 0 177.8 0
0 0 0 0 0 16.1
Shear Modulus GV
30 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
18 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
26.35
Poisson's Ratio
0.18

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
EuBrO (mp-504727) 0.2421 0.000 3
SmBrO (mp-29327) 0.1978 0.000 3
PuBrO (mp-27982) 0.1541 0.000 3
NdBrO (mp-23068) 0.1653 0.000 3
UTeN (mp-3402) 0.2524 0.000 3
EuCuSeO (mp-510596) 0.5463 0.000 4
NdMnPO (mp-25011) 0.5453 0.187 4
LaZnAsO (mp-549589) 0.5600 0.000 4
LaCrAsO (mp-1079055) 0.5535 0.059 4
GdFeAsO (mp-1095209) 0.5616 0.599 4
SnO (mp-545820) 0.7170 0.001 2
SnO (mp-2097) 0.7228 0.000 2
FeS (mp-505531) 0.7174 0.000 2
PbO (mp-19921) 0.7398 0.000 2
TiSe (mp-13152) 0.7327 0.297 2
Nd5Fe5As5O4F (mp-698941) 0.6339 0.160 5
SrNd7Fe8(AsO)8 (mp-705458) 0.6092 0.162 5
NaSr7Cu8(SF)8 (mp-603276) 0.5866 0.007 5
Sm6Fe6As6O5F (mp-697821) 0.6773 0.169 5
SrNd5Fe6(AsO)6 (mp-694989) 0.5984 0.172 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 Th
Final Energy/Atom
-7.7593 eV
Corrected Energy
-46.5556 eV
-46.5556 eV = -46.5556 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35749
Submitted by
User remarks:
  • High pressure experimental phase
  • Thorium 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)