material

Ca

ID:

mp-132

DOI:

10.17188/1189450


Tags: High pressure experimental phase Calcium - A3 Calcium - beta Calcium - HT

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
FM
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
1.57 g/cm3

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

Decomposes To
Ca
Band Gap
0.017 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 249.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 157.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 52.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.001 157.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.001 52.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.002 170.9
CdS (mp-672) <1 1 0> <1 0 1> 0.006 198.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.008 170.9
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.010 283.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.013 92.0
SiC (mp-7631) <1 0 0> <0 0 1> 0.014 328.7
C (mp-48) <1 0 0> <0 0 1> 0.015 210.4
Ag (mp-124) <1 0 0> <0 0 1> 0.015 276.1
GaP (mp-2490) <1 0 0> <1 0 0> 0.018 150.8
LaF3 (mp-905) <1 0 1> <0 0 1> 0.018 210.4
C (mp-48) <1 1 0> <1 0 0> 0.021 100.6
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.021 255.3
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.022 227.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.023 150.8
PbS (mp-21276) <1 0 0> <1 1 1> 0.025 181.9
Si (mp-149) <1 0 0> <1 0 0> 0.025 150.8
Ge (mp-32) <1 1 1> <0 0 1> 0.027 170.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.028 150.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.030 210.4
Au (mp-81) <1 0 0> <0 0 1> 0.032 276.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.034 150.8
KCl (mp-23193) <1 1 0> <1 1 0> 0.043 174.2
Mg (mp-153) <1 0 0> <1 0 1> 0.046 198.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.051 276.1
CsI (mp-614603) <1 1 0> <0 0 1> 0.051 263.0
Au (mp-81) <1 1 0> <0 0 1> 0.051 197.2
GaTe (mp-542812) <1 0 0> <1 0 0> 0.052 226.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.053 226.2
AlN (mp-661) <1 0 0> <1 0 0> 0.054 125.7
CdS (mp-672) <1 0 1> <1 0 1> 0.055 227.0
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.056 210.4
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.056 227.0
Si (mp-149) <1 1 0> <0 0 1> 0.057 210.4
AlN (mp-661) <1 1 1> <1 0 0> 0.059 226.2
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.059 198.6
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.061 272.9
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.062 312.1
Ag (mp-124) <1 1 0> <0 0 1> 0.064 197.2
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.066 176.0
Si (mp-149) <1 1 1> <0 0 1> 0.067 52.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.068 174.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.068 170.9
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.069 236.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.070 255.3
Cu (mp-30) <1 1 1> <0 0 1> 0.071 92.0
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.47 J/m2 (0.03 eV/Å2)
Weighted work function Φ
2.60 eV
Shape factor η
5.13
Surface energy anisotropy αγ
0.021
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Work Function
(eV)
Area Fraction Slab
(CIF)
(0001) 0.46, 0.03 2.90 0.17
(1011) 0.47, 0.03 2.55 0.60
(1010) 0.47, 0.03 2.52 0.15
(1120) 0.50, 0.03 2.56 0.06
(2130) 0.50, 0.03 2.39 0.02
(2131) 0.52, 0.03 2.36 0.00
(2132) 0.53, 0.03 2.66 0.00
(2241) 0.53, 0.03 2.35 0.00
(2112) 0.53, 0.03 2.36 0.00
(1121) 0.54, 0.03 2.48 0.00
(1012) 0.54, 0.03 2.70 0.00
(2021) 0.54, 0.03 2.45 0.00

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 13 7 0 0 0
13 31 7 0 0 0
7 7 41 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
40 -16.1 -4.1 0 0 0
-16.1 40 -4.1 0 0 0
-4.1 -4.1 26 0 0 0
0 0 0 123.7 0 0
0 0 0 0 123.7 0
0 0 0 0 0 112.1
Shear Modulus GV
10 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.27

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -1.997 42.482 0.961 2.731
pack_evans_james -1.997 42.482 0.107 2.246
vinet -1.997 42.472 0.969 3.409
tait -1.997 42.461 0.108 4.336
birch_euler -1.997 42.474 0.121 -0.725
pourier_tarantola -1.997 42.470 0.018 1.272
birch_lagrange -1.999 42.470 0.065 5.129
murnaghan -1.997 42.506 0.105 2.173
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg14AlGa (mp-1028222) 0.0279 0.013 3
LiMg14Ga (mp-1026776) 0.0284 0.020 3
LiMg14Sn (mp-1028268) 0.0176 0.015 3
Mg14CdGa (mp-1026447) 0.0288 0.014 3
Mg14AlSi (mp-1028210) 0.0293 0.049 3
Cr8Ni50Mo15W2 (mp-767372) 0.2527 0.030 4
CrFeCoNi (mp-1012640) 0.2012 0.060 4
CrFeCoNi (mp-1096923) 0.3978 0.132 4
ScNb (mp-973229) 0.0034 0.194 2
HgOs (mp-978009) 0.0078 0.982 2
NdHf (mp-975591) 0.0059 0.284 2
CdAu3 (mp-865144) 0.0063 0.000 2
LiMg (mp-1094982) 0.0113 0.044 2
Sr (mp-139) 0.0097 0.005 1
Pb (mp-20745) 0.0203 0.027 1
Yb (mp-141) 0.0013 0.005 1
Au (mp-1008634) 0.0118 0.003 1
Mg (mp-153) 0.0159 0.010 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
-1.9974 eV
Corrected Energy
-3.9948 eV
-3.9948 eV = -3.9948 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181069
  • 52270
  • 52747
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium - A3

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)