material

CaNi5
ID:

mp-774
Tags: Calcium nickel hydride (1/5/6) Calcium nickel (1/5)

Material Details

Final Magnetic Moment
1.951 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-0.112 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
6.75 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

Electronic Structure

Topological data for ICSD ID 54474 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Au (mp-81) <1 1 1> <0 0 1> 0.000 271.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.001 308.9
GaN (mp-804) <0 0 1> <0 0 1> 0.002 62.6
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.002 255.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.005 62.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.008 154.5
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.009 284.3
LiF (mp-1138) <1 1 0> <1 0 1> 0.014 142.2
Ag (mp-124) <1 1 1> <0 0 1> 0.017 271.3
Ge (mp-32) <1 0 0> <1 0 1> 0.035 199.0
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.038 270.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.039 271.3
GaAs (mp-2534) <1 0 0> <1 0 1> 0.041 199.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.044 308.9
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.049 142.2
LiF (mp-1138) <1 0 0> <1 0 1> 0.050 199.0
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.053 312.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.057 199.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.057 271.3
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.057 199.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.060 83.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.060 146.1
BN (mp-984) <0 0 1> <0 0 1> 0.063 146.1
C (mp-48) <0 0 1> <0 0 1> 0.064 20.9
AlN (mp-661) <0 0 1> <1 1 1> 0.064 118.3
Te2W (mp-22693) <0 1 0> <1 1 0> 0.066 267.5
LiGaO2 (mp-5854) <1 0 0> <1 1 1> 0.074 315.4
NdGaO3 (mp-3196) <1 1 1> <1 1 1> 0.075 275.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.075 83.5
AlN (mp-661) <1 0 1> <1 0 1> 0.076 142.2
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.088 308.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.089 271.3
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.092 270.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.104 313.0
Mg (mp-153) <1 0 0> <1 0 0> 0.115 135.2
InP (mp-20351) <1 1 0> <1 1 0> 0.116 100.3
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.118 255.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.119 62.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.120 62.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.120 271.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.131 251.0
GaN (mp-804) <1 0 0> <1 0 0> 0.132 135.2
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.134 229.6
Al (mp-134) <1 1 1> <0 0 1> 0.139 83.5
Mg (mp-153) <1 1 1> <0 0 1> 0.141 208.7
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.143 312.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.156 154.5
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.156 267.5
C (mp-48) <1 1 0> <1 1 1> 0.158 197.1
Cu (mp-30) <1 0 0> <1 0 1> 0.164 199.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
195 79 80 0 0 -1
79 195 80 0 0 -1
80 80 265 0 0 -1
0 0 0 66 -0 0
0 0 0 -0 66 0
-1 -1 -1 0 0 58
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.1 -1.3 0 0 0.1
-2.1 6.5 -1.3 0 0 0.1
-1.3 -1.3 4.6 0 0 0
0 0 0 15.1 0 0
0 0 0 0 15.1 0
0.1 0.1 0 0 0 17.3
Shear Modulus GV
66 GPa
Bulk Modulus KV
126 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeZn3Cu2 (mp-7247) 0.0523 0.000 3
CeGa3Pd2 (mp-3494) 0.0100 0.000 3
UAl3Pd2 (mp-4561) 0.0951 0.080 3
UGa3Pd2 (mp-20899) 0.0246 0.041 3
LaGa3Pd2 (mp-21201) 0.0849 0.000 3
SrPt5 (mp-570832) 0.0124 0.000 2
NdNi5 (mp-1824) 0.0090 0.000 2
TbCo5 (mp-1200) 0.0084 0.058 2
YCo5 (mp-2827) 0.0124 0.105 2
CaNi5 (mp-774) 0.0092 0.000 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: Ca_sv Ni_pv
Final Energy/Atom
-5.2618 eV
Corrected Energy
-31.5710 eV
Uncorrected energy = -31.5710 eV Corrected energy = -31.5710 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 619447
  • 619438
  • 619449
  • 619446
  • 54474
  • 619452
  • 619442
  • 58916
  • 619341
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User remarks:
  • Calcium nickel (1/5)

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)