material

NaBeSb

ID:

mp-9574

DOI:

10.17188/1313344


Tags: Sodium beryllium antimony (1/1/1) High pressure experimental phase

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
-0.169 eV

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

Energy Above Hull / Atom
0.050 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
3.62 g/cm3

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

Decomposes To
NaSb + Be
Band Gap
0.887 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

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]
AlN (mp-661) <1 0 0> <1 0 1> 0.000 125.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.004 195.9
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.012 60.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.017 195.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.018 195.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.021 45.2
Bi2Se3 (mp-541837) <1 0 1> <1 0 1> 0.021 125.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.028 226.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.030 180.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.031 180.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.032 312.8
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.037 316.4
LaF3 (mp-905) <1 0 1> <1 1 1> 0.037 69.4
CdTe (mp-406) <1 1 0> <1 0 0> 0.039 312.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.041 195.5
GaTe (mp-542812) <1 0 1> <1 0 0> 0.048 195.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.049 271.2
Ag (mp-124) <1 0 0> <0 0 1> 0.051 120.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.051 286.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.053 15.1
Al (mp-134) <1 1 1> <0 0 1> 0.053 195.9
KCl (mp-23193) <1 1 1> <0 0 1> 0.057 286.3
GaTe (mp-542812) <1 0 0> <1 0 0> 0.058 273.7
Te2W (mp-22693) <1 1 1> <0 0 1> 0.059 226.0
LaF3 (mp-905) <1 0 0> <1 1 0> 0.061 270.9
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.061 316.4
Cu (mp-30) <1 0 0> <0 0 1> 0.069 105.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.070 105.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.072 316.4
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.086 301.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.088 270.9
Au (mp-81) <1 0 0> <0 0 1> 0.097 120.5
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.098 226.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.099 195.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.099 286.3
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.099 83.8
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.099 117.3
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.100 135.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.104 195.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.110 316.4
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.112 273.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.112 226.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.113 293.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.114 105.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.118 226.0
ZnO (mp-2133) <1 0 1> <1 0 1> 0.119 335.3
BN (mp-984) <1 1 0> <1 0 0> 0.119 273.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.119 117.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.120 195.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.121 195.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
120 30 8 0 0 -0
30 120 8 0 0 -0
8 8 37 0 0 -0
0 0 0 12 -0 0
0 0 0 -0 12 0
-0 -0 -0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
9 -2.2 -1.4 0 0 0
-2.2 9 -1.4 0 0 0
-1.4 -1.4 27.3 0 0 0
0 0 0 85.8 0 0
0 0 0 0 85.8 0
0 0 0 0 0 22.3
Shear Modulus GV
29 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
28 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
3.02
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KCuTe (mp-7436) 0.0515 0.000 3
KHgAs (mp-7420) 0.0667 0.000 3
RbTeAu (mp-7025) 0.0248 0.006 3
BaZnSi (mp-31147) 0.0330 0.000 3
SrAlSi (mp-3698) 0.0477 0.000 3
SrGa2 (mp-182) 0.0726 0.000 2
HfB2 (mp-1994) 0.0808 0.000 2
ZrB2 (mp-1472) 0.0386 0.000 2
B2W (mp-10144) 0.0199 0.256 2
ScB2 (mp-2252) 0.0133 0.000 2
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: Be_sv Na_pv Sb
Final Energy/Atom
-3.2302 eV
Corrected Energy
-19.3813 eV
-19.3813 eV = -19.3813 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 100092
Submitted by
User remarks:
  • Sodium beryllium antimony (1/1/1)
  • High pressure experimental phase

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)