material

ThBrN

ID:

mp-28066

DOI:

10.17188/1202187

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

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
NM
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 0.172 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 0.001 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:
  • 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)