material

Ca3Ni7B2

ID:

mp-8308

DOI:

10.17188/1308028


Tags: Calcium nickel boride (3/7/2)

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
Unknown
Formation Energy / Atom
-0.340 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
5.67 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <0 0 1> <0 0 1> 0.000 68.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 22.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 68.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 68.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.003 273.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.003 273.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.009 273.9
Mg (mp-153) <0 0 1> <0 0 1> 0.022 273.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.023 296.8
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.023 205.4
Mg (mp-153) <1 0 1> <0 0 1> 0.025 319.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.030 296.8
Cu (mp-30) <1 1 1> <0 0 1> 0.030 22.8
AlN (mp-661) <0 0 1> <0 0 1> 0.033 159.8
Ag (mp-124) <1 0 0> <0 0 1> 0.037 365.2
Au (mp-81) <1 1 1> <0 0 1> 0.050 91.3
Cu (mp-30) <1 0 0> <0 0 1> 0.058 251.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.058 159.8
Ni (mp-23) <1 1 1> <0 0 1> 0.070 273.9
ZnO (mp-2133) <1 1 1> <1 0 1> 0.080 223.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.094 342.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.095 296.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.097 159.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.097 218.5
GaN (mp-804) <0 0 1> <0 0 1> 0.100 273.9
GaSb (mp-1156) <1 1 0> <0 0 1> 0.102 273.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.102 273.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.103 159.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.104 342.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.105 159.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.107 205.4
CdSe (mp-2691) <1 1 0> <0 0 1> 0.107 273.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.116 365.2
Ag (mp-124) <1 1 1> <0 0 1> 0.116 91.3
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.119 342.4
SiC (mp-11714) <1 1 0> <0 0 1> 0.122 273.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.137 91.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.151 273.9
C (mp-66) <1 1 0> <0 0 1> 0.155 91.3
Si (mp-149) <1 1 0> <0 0 1> 0.170 342.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.175 342.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.179 273.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.189 228.3
Te2W (mp-22693) <0 1 0> <0 0 1> 0.193 273.9
InAs (mp-20305) <1 1 0> <0 0 1> 0.193 273.9
Cu (mp-30) <1 1 0> <0 0 1> 0.193 91.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.194 68.5
Ag (mp-124) <1 1 0> <1 0 0> 0.208 218.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.210 68.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.210 273.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
182 65 59 7 0 0
65 182 59 -7 -0 0
59 59 202 0 -0 0
7 -7 0 44 0 -0
0 -0 -0 0 44 7
0 0 0 -0 7 58
Compliance Tensor Sij (10-12Pa-1)
6.7 -2 -1.4 -1.3 0 0
-2 6.7 -1.4 1.3 0 0
-1.4 -1.4 5.8 0 0 0
-1.3 1.3 0 22.9 0 0
0 0 0 0 22.9 -2.6
0 0 0 0 -2.6 17.4
Shear Modulus GV
55 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: B Ca_sv Ni_pv
Final Energy/Atom
-5.3224 eV
Corrected Energy
-63.8685 eV
-63.8685 eV = -63.8685 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36505

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)