material

CaNi4B

ID:

mp-8307

DOI:

10.17188/1308027


Tags: Calcium nickel boride (1/4/1)

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
-0.305 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
6.32 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 0 0> <1 1 1> 0.004 190.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.008 65.9
ZnTe (mp-2176) <1 0 0> <1 1 1> 0.008 190.6
AlN (mp-661) <0 0 1> <0 0 1> 0.008 263.8
CdS (mp-672) <1 1 0> <1 1 0> 0.009 298.0
CdS (mp-672) <1 0 0> <1 0 0> 0.009 172.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.012 197.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.013 65.9
AlN (mp-661) <1 1 0> <1 0 1> 0.013 81.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.013 87.9
BN (mp-984) <0 0 1> <0 0 1> 0.016 22.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.017 65.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.019 22.0
BN (mp-984) <1 0 1> <1 0 0> 0.023 240.9
C (mp-66) <1 1 1> <0 0 1> 0.027 22.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.027 153.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.030 22.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.031 263.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.036 285.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.040 285.8
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.045 178.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.052 153.9
SiC (mp-11714) <1 1 0> <1 0 1> 0.053 163.3
AlN (mp-661) <1 0 0> <1 0 0> 0.054 172.0
Si (mp-149) <1 1 1> <0 0 1> 0.057 153.9
BN (mp-984) <1 0 0> <0 0 1> 0.059 153.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.066 351.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.070 197.8
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.077 153.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.077 285.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.082 87.9
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.083 163.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.093 309.7
CdSe (mp-2691) <1 0 0> <1 1 1> 0.099 190.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.099 240.9
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.102 245.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.104 285.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.110 65.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.114 172.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.121 263.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.121 87.9
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.126 204.2
GaN (mp-804) <1 0 1> <0 0 1> 0.127 285.8
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.130 309.7
GaSb (mp-1156) <1 0 0> <1 1 1> 0.133 190.6
CdS (mp-672) <0 0 1> <1 0 1> 0.139 122.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.144 65.9
LiF (mp-1138) <1 0 0> <1 1 1> 0.153 254.1
C (mp-66) <1 0 0> <1 0 0> 0.155 103.2
GaN (mp-804) <0 0 1> <1 0 0> 0.156 172.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
204 90 88 0 0 0
90 204 88 0 -0 0
88 88 265 0 0 0
-0 0 0 58 0 0
0 -0 0 0 58 0
0 0 0 -0 0 57
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.3 -1.4 0 0 0
-2.3 6.5 -1.4 0 0 0
-1.4 -1.4 4.7 0 0 0
0 0 0 17.2 0 0
0 0 0 0 17.2 0
0 0 0 0 0 17.6
Shear Modulus GV
62 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
61 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: B Ca_sv Ni_pv
Final Energy/Atom
-5.6031 eV
Corrected Energy
-67.2367 eV
-67.2367 eV = -67.2367 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36504

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)