material

Ca

ID:

mp-21

DOI:

10.17188/1196232

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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

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
Non-magnetic
Formation Energy / Atom
0.037 eV

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

Energy Above Hull / Atom
0.037 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 ↑ ↓

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:
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 0.245 3
MnIn2W (mp-632623) 0.5029 0.693 3
ThInAg2 (mp-862932) 0.4733 0.000 3
GdCdPd2 (mp-866034) 0.5350 0.001 3
UAl2Cu (mp-1064586) 0.5308 0.455 3
VFeCoGe (mp-1063914) 0.5845 0.000 4
TiFeCoAs (mp-998974) 0.5845 0.146 4
TiFeCoSi (mp-998971) 0.5845 0.027 4
TiFeCoGe (mp-1018012) 0.5845 0.026 4
MnFeCoGe (mp-1018024) 0.5845 0.009 4
CeCd (mp-11291) 0.0868 0.074 2
MnNi (mp-1797) 0.2109 0.037 2
GdIn (mp-19819) 0.2087 0.004 2
LaMg3 (mp-1094174) 0.1160 0.000 2
CaMg (mp-1094998) 0.1556 0.016 2
Cu (mp-1010136) 0.1096 0.035 1
Mg (mp-1056351) 0.1695 0.035 1
Sc (mp-10641) 0.2033 0.107 1
Ca (mp-166) 0.1264 0.037 1
Ba (mp-1096840) 0.1032 0.003 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
-1.9848 eV
Corrected Energy
-15.8782 eV
-15.8782 eV = -15.8782 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)