material

Ca

ID:

mp-21

DOI:

10.17188/1196232

Warnings: [?]
  1. Volume change > 20.0%

Tags: Calcium - HP Calcium Calcium - IV, HP Calcium - A2 Calcium - HT Calcium - beta

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
0.014 eV

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

Energy Above Hull / Atom
0.014 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
Im3m [229]
Hall
-I 4 2 3
Point Group
4/mmm
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]
C (mp-48) <1 1 1> <1 0 0> -0.264 134.6
C (mp-48) <1 1 0> <1 0 0> -0.145 134.6
Fe2O3 (mp-24972) <0 0 1> <1 0 0> -0.115 115.4
C (mp-48) <0 0 1> <1 0 0> -0.101 96.2
LiTaO3 (mp-3666) <0 0 1> <1 0 0> -0.077 115.4
GaN (mp-804) <0 0 1> <1 0 0> -0.050 192.3
BN (mp-984) <1 1 1> <1 0 0> -0.040 134.6
BN (mp-984) <1 1 0> <1 0 0> -0.011 134.6
LaAlO3 (mp-2920) <1 0 0> <1 0 0> -0.002 288.5
SiC (mp-7631) <1 0 1> <1 1 0> -0.002 190.4
MgF2 (mp-1249) <1 1 0> <1 1 0> -0.001 81.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 173.1
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.001 108.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.001 19.2
CdS (mp-672) <1 1 0> <1 1 0> 0.001 299.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 27.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.002 33.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.002 38.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.002 173.1
C (mp-66) <1 1 0> <1 1 0> 0.003 54.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.003 54.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.003 244.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.004 288.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.004 33.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.005 250.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.005 38.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.005 38.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.005 33.3
ZnO (mp-2133) <0 0 1> <1 1 0> 0.007 190.4
GaSb (mp-1156) <1 1 0> <1 1 0> 0.007 54.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.007 54.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.007 38.5
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.008 199.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.009 153.9
InP (mp-20351) <1 1 0> <1 1 0> 0.009 299.2
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.010 153.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.010 54.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.011 38.5
GaN (mp-804) <1 1 1> <1 0 0> 0.011 153.9
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.013 190.4
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.015 272.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.015 54.4
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.017 96.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.019 244.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.021 153.9
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.021 190.4
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.021 217.6
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.022 190.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.022 190.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.024 250.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 20 20 0 0 -0
20 6 20 -0 0 0
20 20 6 0 -0 0
0 -0 0 13 0 0
0 0 -0 0 13 0
-0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
-42.2 32.1 32.1 0 0 0
32.1 -42.2 32.1 0 0 0
32.1 32.1 -42.2 0 0 0
0 0 0 76.2 0 0
0 0 0 0 76.2 0
0 0 0 0 0 76.2
Shear Modulus GV
5 GPa
Bulk Modulus KV
15 GPa
Shear Modulus GR
-73 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
-34 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
-5.36
Poisson's Ratio
4.92

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ca_sv
Final Energy/Atom
-1.9851 eV
Corrected Energy
-15.8809 eV
-15.8809 eV = -15.8809 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181068
  • 52749
  • 162254
  • 619183
  • 44728
  • 44349

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)