material

CeNi5

ID:

mp-1910

DOI:

10.17188/1193921


Tags: Cerium nickel (1/5)

Material Details

Final Magnetic Moment
-0.011 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
-0.342 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
8.79 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

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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.003 266.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.003 61.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.003 61.6
InP (mp-20351) <1 1 1> <0 0 1> 0.004 61.6
Mg (mp-153) <0 0 1> <0 0 1> 0.004 61.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.011 266.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.013 33.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.015 143.7
CdS (mp-672) <0 0 1> <0 0 1> 0.018 61.6
C (mp-66) <1 1 1> <0 0 1> 0.019 266.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.026 116.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.026 184.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.028 266.9
InP (mp-20351) <1 1 0> <1 1 0> 0.029 100.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.031 266.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.038 266.9
CdSe (mp-2691) <1 1 0> <1 0 0> 0.040 271.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.042 328.5
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.046 275.9
Cu (mp-30) <1 1 0> <1 1 0> 0.049 201.8
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.049 271.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.050 266.9
Te2W (mp-22693) <1 0 0> <1 0 0> 0.053 97.1
GaSb (mp-1156) <1 1 0> <1 0 0> 0.054 271.9
SiC (mp-11714) <1 0 0> <1 0 0> 0.055 155.4
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.057 254.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.059 271.9
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.064 310.9
BN (mp-984) <1 1 0> <1 0 0> 0.065 233.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.075 100.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.077 184.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.079 143.7
PbSe (mp-2201) <1 1 0> <1 0 0> 0.081 271.9
WS2 (mp-224) <1 0 1> <1 0 0> 0.088 233.1
Ag (mp-124) <1 1 1> <0 0 1> 0.089 266.9
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.090 310.9
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.090 275.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.098 97.1
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.098 141.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.102 291.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.103 194.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.108 61.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.112 225.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.123 97.1
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.126 197.8
GaAs (mp-2534) <1 0 0> <1 0 1> 0.132 197.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.133 61.6
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.134 136.0
Te2W (mp-22693) <0 1 0> <1 1 0> 0.141 269.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.153 184.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
230 120 93 0 -0 0
120 230 93 -0 0 0
93 93 285 -0 0 0
0 -0 -0 65 0 0
0 -0 0 0 65 0
0 0 0 -0 0 55
Compliance Tensor Sij (10-12Pa-1)
6.3 -2.8 -1.1 0 0 0
-2.8 6.3 -1.1 0 0 0
-1.1 -1.1 4.3 0 0 0
0 0 0 15.3 0 0
0 0 0 0 15.3 0
0 0 0 0 0 18.1
Shear Modulus GV
66 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
150 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ce
Final Energy/Atom
-6.1461 eV
Corrected Energy
-36.8765 eV
-36.8765 eV = -36.8765 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 621600
  • 621605
  • 603846
  • 621610
  • 621612
  • 621581
  • 601326
  • 621615
  • 603832
  • 621619
  • 658126
  • 621622
  • 102231
  • 102232
  • 600410

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)