material

Ca

ID:

mp-45

DOI:

10.17188/1208213


Tags: Calcium - alpha Calcium Calcium - A1

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
0.001 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.001 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
1.58 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ca
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 152.7
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 259.2
Cu (mp-30) <1 1 1> <1 1 1> 0.000 158.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.001 152.7
Mg (mp-153) <1 1 1> <1 1 0> 0.002 302.4
Au (mp-81) <1 1 1> <1 1 1> 0.003 211.7
C (mp-48) <1 0 0> <1 1 0> 0.004 172.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.004 30.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.004 43.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.005 52.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.005 172.8
KCl (mp-23193) <1 1 1> <1 1 1> 0.005 211.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.005 61.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.005 152.7
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.006 211.7
GaN (mp-804) <0 0 1> <1 0 0> 0.011 213.8
Ni (mp-23) <1 0 0> <1 0 0> 0.012 61.1
C (mp-66) <1 1 0> <1 1 0> 0.012 345.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.013 244.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.013 30.5
ZnO (mp-2133) <1 1 1> <1 1 0> 0.014 345.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.014 244.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.014 213.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.015 158.7
C (mp-48) <1 1 0> <1 1 0> 0.015 302.4
BN (mp-984) <0 0 1> <1 1 1> 0.015 211.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.015 43.2
GaP (mp-2490) <1 1 1> <1 1 1> 0.016 52.9
SiC (mp-11714) <0 0 1> <1 1 1> 0.017 158.7
Mg (mp-153) <1 1 0> <1 1 0> 0.018 86.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.018 152.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.018 158.7
Ag (mp-124) <1 1 1> <1 1 1> 0.020 211.7
GaN (mp-804) <1 1 1> <1 1 0> 0.024 302.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.024 274.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.028 152.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.028 61.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.030 213.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.030 213.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.033 86.4
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.033 129.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.035 30.5
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.037 213.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.037 43.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.039 152.7
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.040 213.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.044 152.7
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.044 259.2
GaN (mp-804) <1 1 0> <1 1 0> 0.048 86.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.049 336.0
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(100) 0.46, 0.03 0.40
(111) 0.46, 0.03 0.50
(332) 0.50, 0.03 0.03
(322) 0.51, 0.03 0.00
(331) 0.53, 0.03 0.06
(311) 0.53, 0.03 0.00
(310) 0.53, 0.03 0.00
(110) 0.54, 0.03 0.01
(321) 0.55, 0.03 0.00
(211) 0.55, 0.03 0.00
(210) 0.55, 0.03 0.00
(320) 0.56, 0.03 0.00
(221) 0.56, 0.03 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.47, 0.03

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
21 15 15 0 0 0
15 21 15 0 0 0
15 15 21 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Compliance Tensor Sij (10-12Pa-1)
122.9 -51.6 -51.6 0 0 0
-51.6 122.9 -51.6 0 0 0
-51.6 -51.6 122.9 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Shear Modulus GV
10 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
3.75
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Ca_sv
Final Energy/Atom
-1.9982 eV
Corrected Energy
-1.9982 eV
-1.9982 eV = -1.9982 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53768
  • 619184
  • 181067
  • 44348
  • 44727

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)