material

Ba(NiP2)2
ID:

mp-571420
DOI:

10.17188/1276249

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

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
-0.655 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
4.99 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 79104 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of 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%)

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]
BN (mp-984) <0 0 1> <1 0 1> 0.015 115.1
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.022 154.7
C (mp-66) <1 1 1> <0 1 0> 0.024 154.7
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.025 154.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.028 227.1
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.034 154.7
TePb (mp-19717) <1 1 0> <0 0 1> 0.036 302.8
Si (mp-149) <1 1 1> <0 1 0> 0.036 154.7
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.037 113.6
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.040 208.0
C (mp-48) <1 1 0> <0 1 0> 0.051 232.1
Ge (mp-32) <1 1 0> <0 0 1> 0.051 189.3
PbSe (mp-2201) <1 1 1> <0 1 0> 0.054 270.8
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.063 216.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.072 265.0
GaN (mp-804) <0 0 1> <1 0 0> 0.076 216.7
GaSb (mp-1156) <1 1 1> <0 1 0> 0.080 270.8
ZnO (mp-2133) <1 0 0> <1 0 1> 0.080 172.7
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.086 54.1
TeO2 (mp-2125) <0 0 1> <0 1 1> 0.087 162.4
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.090 270.8
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.096 309.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.102 43.3
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.103 138.7
CdSe (mp-2691) <1 1 1> <0 1 0> 0.105 270.8
GaAs (mp-2534) <1 1 0> <0 0 1> 0.107 189.3
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.108 57.6
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.110 154.7
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.112 265.0
Ge (mp-32) <1 0 0> <0 1 0> 0.117 232.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.121 173.4
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.124 348.2
Ni (mp-23) <1 0 0> <0 1 1> 0.129 270.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.130 43.3
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.136 270.8
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.136 340.7
Al (mp-134) <1 1 1> <0 0 1> 0.137 113.6
InAs (mp-20305) <1 1 0> <0 1 0> 0.137 270.8
C (mp-66) <1 1 0> <0 1 0> 0.138 270.8
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.144 277.4
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.153 189.3
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.155 270.6
TiO2 (mp-390) <1 1 0> <1 0 0> 0.162 260.1
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.165 287.8
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.167 113.6
Mg (mp-153) <1 0 0> <1 0 1> 0.169 287.8
CdTe (mp-406) <1 0 0> <1 0 0> 0.175 43.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.176 113.6
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.180 265.0
C (mp-48) <1 1 1> <0 0 1> 0.181 302.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
123 86 94 0 0 0
86 169 49 0 0 0
94 49 151 0 0 0
0 0 0 56 0 0
0 0 0 0 59 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
22.2 -8 -11.2 0 0 0
-8 9.4 1.9 0 0 0
-11.2 1.9 13 0 0 0
0 0 0 17.8 0 0
0 0 0 0 17.1 0
0 0 0 0 0 26.9
Shear Modulus GV
45 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
1.45
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba(P2Pd)2 (mp-28895) 0.3891 0.000 3
Ba(NiP2)2 (mp-28927) 0.3214 0.000 3
Ba(CuP2)2 (mp-568474) 0.6578 0.000 3
Ba3Si23 (mp-30186) 0.7094 0.040 2
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 P
Final Energy/Atom
-5.6743 eV
Corrected Energy
-39.7204 eV
-39.7204 eV = -39.7204 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 79104
Submitted by
User remarks:
  • Barium nickel phosphide (1/2/4) - beta

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)