material

Ba(NiAs)2

ID:

mp-568280

DOI:

10.17188/1274340


Tags: Barium dinickel arsenide - RT Barium nickel arsenide (1/2/2)

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
-0.656 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
6.61 g/cm3

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

Decomposes To
Stable
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ag (mp-124) <1 1 0> <1 0 0> 0.001 48.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.002 86.4
Ag (mp-124) <1 0 0> <0 0 1> 0.002 17.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.002 86.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.003 155.5
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.004 71.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.005 155.5
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.005 311.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.012 155.5
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.014 224.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.015 138.2
GaTe (mp-542812) <1 0 1> <1 0 0> 0.015 97.8
Au (mp-81) <1 1 0> <1 0 0> 0.019 48.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.024 155.5
Au (mp-81) <1 0 0> <0 0 1> 0.024 17.3
Cu (mp-30) <1 1 0> <1 0 0> 0.035 146.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.041 155.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.043 362.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.045 311.0
AlN (mp-661) <1 1 1> <0 0 1> 0.046 311.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.053 138.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.058 120.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.064 86.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.075 224.6
BN (mp-984) <0 0 1> <1 1 0> 0.081 207.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.082 244.6
GaN (mp-804) <1 0 1> <0 0 1> 0.083 207.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.084 155.5
SiC (mp-11714) <1 0 1> <0 0 1> 0.087 259.2
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.102 155.5
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.103 285.2
C (mp-66) <1 1 0> <1 0 0> 0.106 146.8
GaN (mp-804) <1 1 1> <0 0 1> 0.107 276.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.108 155.5
Au (mp-81) <1 1 1> <1 1 1> 0.111 213.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.112 146.8
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.117 207.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.117 155.5
Mg (mp-153) <1 1 1> <0 0 1> 0.120 276.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.121 328.3
GaN (mp-804) <0 0 1> <0 0 1> 0.123 241.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.124 155.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.129 259.2
CdS (mp-672) <0 0 1> <0 0 1> 0.130 120.9
SiC (mp-8062) <1 1 0> <1 0 0> 0.137 293.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.141 155.5
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.142 285.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.147 86.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.154 190.0
Ge (mp-32) <1 1 0> <1 1 1> 0.155 142.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 21 51 0 0 0
21 132 51 0 0 0
51 51 72 0 0 0
0 0 0 30 0 0
0 0 0 0 30 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
10.7 1.7 -8.8 0 0 0
1.7 10.7 -8.8 0 0 0
-8.8 -8.8 26.2 0 0 0
0 0 0 33.8 0 0
0 0 0 0 33.8 0
0 0 0 0 0 58.3
Shear Modulus GV
29 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
1.23
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Ni_pv As
Final Energy/Atom
-5.2155 eV
Corrected Energy
-26.0773 eV
-26.0773 eV = -26.0773 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609856
  • 164197

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)