material

Ca5Sb3

ID:

mp-12467

DOI:

10.17188/1188846


Tags: Calcium antimonide (5/3) Pentacalcium triantimonide

Material Details

Final Magnetic Moment
1.662 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
-0.992 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
3.76 g/cm3

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

Decomposes To
Ca5Sb3
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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal

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]
GaN (mp-804) <1 1 0> <1 1 1> 0.003 262.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.012 286.0
KCl (mp-23193) <1 0 0> <1 0 1> 0.019 286.9
C (mp-66) <1 1 1> <0 0 1> 0.019 286.0
BN (mp-984) <0 0 1> <0 0 1> 0.021 71.5
Ni (mp-23) <1 0 0> <1 0 0> 0.023 317.6
Mg (mp-153) <1 1 0> <1 1 1> 0.033 262.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.037 286.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.042 317.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.044 71.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.049 71.5
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.057 127.0
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.058 220.0
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.058 127.0
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.058 220.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.061 286.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.064 317.6
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.089 286.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.093 254.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.116 71.5
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.119 143.0
AlN (mp-661) <1 0 1> <1 0 0> 0.141 317.6
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.147 286.0
Au (mp-81) <1 1 1> <0 0 1> 0.153 214.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.160 254.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.165 317.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.167 214.5
CdS (mp-672) <0 0 1> <0 0 1> 0.176 286.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.186 254.1
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.194 110.0
CdS (mp-672) <1 1 0> <1 0 0> 0.200 254.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.206 286.0
Al (mp-134) <1 1 0> <1 0 0> 0.219 317.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.226 214.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.228 254.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.232 220.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.240 214.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.253 254.1
Ag (mp-124) <1 1 1> <0 0 1> 0.260 214.5
C (mp-66) <1 1 0> <1 0 0> 0.269 317.6
CdS (mp-672) <1 1 1> <1 0 0> 0.312 254.1
GaTe (mp-542812) <1 0 0> <1 0 0> 0.312 317.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.315 214.5
Te2W (mp-22693) <0 1 0> <1 1 0> 0.323 110.0
Ni (mp-23) <1 1 0> <1 1 1> 0.327 262.4
MgO (mp-1265) <1 0 0> <1 0 1> 0.347 286.9
WS2 (mp-224) <1 0 0> <1 1 0> 0.360 220.0
SiC (mp-11714) <1 0 1> <1 0 1> 0.384 95.6
CdS (mp-672) <1 0 0> <1 0 0> 0.387 317.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.443 286.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
90 24 17 0 0 0
24 90 17 0 0 0
17 17 50 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
12.5 -2.7 -3.3 0 0 0
-2.7 12.5 -3.3 0 0 0
-3.3 -3.3 22.3 0 0 0
0 0 0 47.7 0 0
0 0 0 0 47.7 0
0 0 0 0 0 30.3
Shear Modulus GV
26 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Sb
Final Energy/Atom
-3.7873 eV
Corrected Energy
-60.5971 eV
-60.5971 eV = -60.5971 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 173026
  • 619563

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)