material

Ca
ID:

mp-21
DOI:

10.17188/1196232

Tags: Calcium - beta Calcium - V, HP Calcium - HT Calcium - A2 Calcium (7.97) - VI High pressure experimental phase Calcium (7.98) - VI Calcium - HP Calcium - IV, HP Calcium (7.96) - VI Calcium Calcium (7.89) - VI

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.024 eV

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

Energy Above Hull / Atom
0.024 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
m3m
Crystal System
cubic

Electronic Structure

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%)

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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaLi5N2 (mp-29929) 0.5318 0.248 3
MnIn2W (mp-632623) 0.5029 0.703 3
ThInAg2 (mp-862932) 0.4733 0.000 3
GdCdPd2 (mp-866034) 0.5350 0.032 3
UAl2Cu (mp-1064586) 0.5308 0.474 3
VFeCoGe (mp-1063914) 0.5845 0.000 4
TiFeCoAs (mp-998974) 0.5845 0.134 4
TiFeCoSi (mp-998971) 0.5845 0.029 4
TiFeCoGe (mp-1018012) 0.5845 0.028 4
MnFeCoGe (mp-1018024) 0.5845 0.007 4
CeCd (mp-11291) 0.0868 0.073 2
MnNi (mp-1797) 0.2109 0.037 2
GdIn (mp-19819) 0.2087 0.000 2
LaMg3 (mp-1094174) 0.1160 0.001 2
CaMg (mp-1094998) 0.1556 0.001 2
Cu (mp-1010136) 0.1096 0.036 1
Mg (mp-1056351) 0.1695 0.029 1
Sc (mp-10641) 0.2033 0.102 1
Ca (mp-166) 0.1264 0.021 1
Ba (mp-1096840) 0.1032 0.000 1
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
Final Energy/Atom
-1.9821 eV
Corrected Energy
-1.9821 eV
-1.9821 eV = -1.9821 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 163538
  • 619183
  • 188391
  • 181068
  • 44728
  • 163534
  • 163536
  • 52749
  • 163542
  • 162254
  • 44349
  • 163540
  • 107510
  • 162256
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium - IV, HP

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)