material

BaNiS2
ID:

mp-7486
DOI:

10.17188/1288489

Tags: Barium nickel disulfide Barium nickel sulfide

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
-1.518 eV

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

Energy Above Hull / Atom
0.040 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
4.93 g/cm3

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

Decomposes To
Ni3S4 + Ni9S8 + BaS
Band Gap
0.000 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

Electronic Structure

Topological data for ICSD ID 15289 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 175.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 175.9
Au (mp-81) <1 0 0> <0 0 1> 0.001 156.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.003 175.9
Ag (mp-124) <1 0 0> <0 0 1> 0.008 156.4
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.011 221.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.015 254.1
AlN (mp-661) <1 0 1> <0 0 1> 0.025 215.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.030 254.1
Ni (mp-23) <1 0 0> <0 0 1> 0.035 97.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.041 39.1
InP (mp-20351) <1 0 0> <0 0 1> 0.046 175.9
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.047 156.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.050 156.4
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.060 309.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.062 39.1
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.063 309.5
C (mp-66) <1 1 1> <0 0 1> 0.064 156.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.070 39.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.072 254.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.078 156.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.078 56.1
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.079 221.1
ZnO (mp-2133) <1 0 1> <1 1 0> 0.082 280.5
AlN (mp-661) <0 0 1> <0 0 1> 0.085 136.8
LaF3 (mp-905) <0 0 1> <1 1 0> 0.089 224.4
BN (mp-984) <1 1 1> <0 0 1> 0.096 136.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.096 58.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.099 39.1
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.101 88.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.101 168.3
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.101 277.7
Si (mp-149) <1 1 0> <1 1 0> 0.104 168.3
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.108 136.8
Cu (mp-30) <1 1 0> <1 1 0> 0.111 56.1
SiC (mp-7631) <1 0 1> <1 1 0> 0.115 336.6
C (mp-48) <0 0 1> <0 0 1> 0.115 195.4
C (mp-48) <1 0 0> <1 0 1> 0.116 309.5
ZnO (mp-2133) <1 1 1> <1 1 0> 0.123 224.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.132 158.7
Cu (mp-30) <1 1 1> <0 0 1> 0.139 156.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.142 224.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.158 175.9
BN (mp-984) <0 0 1> <1 0 1> 0.163 44.2
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.168 309.5
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.170 332.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.176 117.3
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.177 309.5
GaTe (mp-542812) <0 0 1> <1 1 0> 0.178 224.4
CdS (mp-672) <1 1 1> <1 0 1> 0.180 265.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
109 75 20 0 0 0
75 109 20 0 0 0
20 20 104 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
17.6 -11.9 -1.1 0 0 0
-11.9 17.6 -1.1 0 0 0
-1.1 -1.1 10 0 0 0
0 0 0 51.8 0 0
0 0 0 0 51.8 0
0 0 0 0 0 18.3
Shear Modulus GV
32 GPa
Bulk Modulus KV
61 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
60 GPa
Elastic Anisotropy
1.56
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nd2BiN (mp-1078445) 0.2494 0.000 3
BaCoS2 (mp-19832) 0.1153 0.145 3
Ba2TeO (mp-1078191) 0.1906 0.000 3
Ce2BiN (mp-1078363) 0.2276 0.012 3
BaCrS2 (mp-1078516) 0.1658 0.055 3
Ba2Mg2Ti3Tl2O10 (mvc-2678) 0.7146 0.423 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: Ba_sv Ni_pv S
Final Energy/Atom
-5.1796 eV
Corrected Energy
-43.4489 eV
Uncorrected energy = -41.4369 eV Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV Corrected energy = -43.4489 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 246945
  • 15289
Submitted by
User remarks:
  • Barium nickel disulfide

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)