material

Ba(NiP2)2

ID:

mp-28927

DOI:

10.17188/1202996


Tags: Barium nickel phosphide (1/2/4) - alpha

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
Unknown
Formation Energy / Atom
-0.657 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
5.03 g/cm3

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

Decomposes To
Ba(NiP2)2
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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
GaN (mp-804) <0 0 1> <0 0 1> -0.025 216.3
GaSe (mp-1943) <0 0 1> <0 0 1> -0.003 302.9
WSe2 (mp-1821) <1 0 0> <0 0 1> -0.001 302.9
Ag (mp-124) <1 0 0> <0 0 1> 0.000 86.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.000 43.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.003 216.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.004 173.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.008 43.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.009 346.1
C (mp-66) <1 0 0> <0 0 1> 0.011 216.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.016 216.3
BN (mp-984) <0 0 1> <1 0 1> 0.016 115.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.019 346.1
Au (mp-81) <1 0 0> <0 0 1> 0.019 86.5
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.020 288.0
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.021 266.2
GaSb (mp-1156) <1 0 0> <0 0 1> 0.021 346.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.022 161.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.024 346.1
TePb (mp-19717) <1 1 0> <0 0 1> 0.026 302.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.027 346.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.043 152.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.044 346.1
CdSe (mp-2691) <1 1 1> <1 0 0> 0.044 266.2
GaSb (mp-1156) <1 1 1> <1 0 0> 0.054 266.2
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.054 266.2
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.061 207.1
InAs (mp-20305) <1 1 1> <1 0 0> 0.061 266.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.065 38.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.066 38.0
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.066 138.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.072 228.1
PbSe (mp-2201) <1 1 1> <1 0 0> 0.072 266.2
Ge (mp-32) <1 1 0> <1 0 0> 0.075 190.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.087 216.3
ZnO (mp-2133) <1 0 0> <1 0 1> 0.088 172.8
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.088 288.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.092 114.1
Al (mp-134) <1 1 1> <1 0 0> 0.097 114.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.102 322.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.102 161.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.103 161.3
BN (mp-984) <1 1 0> <1 0 0> 0.104 266.2
LiF (mp-1138) <1 1 1> <1 0 0> 0.109 114.1
LaF3 (mp-905) <1 0 0> <0 0 1> 0.112 216.3
C (mp-48) <1 1 1> <1 0 0> 0.118 342.2
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.122 304.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.126 288.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.126 152.1
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.131 57.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
149 66 66 0 0 -0
66 111 122 0 0 0
66 122 111 0 0 -0
0 0 0 43 0 0
0 0 0 0 58 -0
-0 0 -0 0 -0 58
Compliance Tensor Sij (10-12Pa-1)
9 -2.6 -2.6 0 0 0
-2.6 -43.9 49.7 0 0 0
-2.6 49.7 -43.9 0 0 0
0 0 0 23.5 0 0
0 0 0 0 17.1 0
0 0 0 0 0 17.1
Shear Modulus GV
40 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
-47 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
-4 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
-9.23
Poisson's Ratio
0.52

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: P Ni_pv Ba_sv
Final Energy/Atom
-5.6711 eV
Corrected Energy
-39.6976 eV
-39.6976 eV = -39.6976 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 79105

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)