material

NaBeAs

ID:

mp-9573

DOI:

10.17188/1313343


Tags: Sodium beryllium arsenide

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
Unknown
Formation Energy / Atom
-0.396 eV

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

Energy Above Hull / Atom
0.000 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
3.09 g/cm3

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

Decomposes To
Stable
Band Gap
1.279 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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <0 0 1> <0 0 1> 0.000 38.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.001 114.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.001 114.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.001 318.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.003 311.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.003 173.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.004 38.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.004 38.2
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.014 110.6
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.014 59.9
Mg (mp-153) <0 0 1> <0 0 1> 0.016 114.7
BN (mp-984) <1 0 1> <0 0 1> 0.016 140.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.018 204.0
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.028 110.6
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.029 184.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.035 114.7
C (mp-66) <1 1 1> <0 0 1> 0.035 89.2
Ag (mp-124) <1 1 1> <0 0 1> 0.036 89.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.043 51.0
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.043 184.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.043 276.7
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.045 89.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.049 242.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.049 311.3
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.054 184.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.054 12.7
Te2W (mp-22693) <1 0 0> <1 0 1> 0.055 294.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.057 276.7
AlN (mp-661) <1 0 0> <1 0 0> 0.059 311.3
Ge (mp-32) <1 0 0> <0 0 1> 0.068 267.7
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.072 147.5
Si (mp-149) <1 0 0> <1 0 1> 0.077 147.5
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.081 258.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.083 204.0
SiC (mp-8062) <1 1 0> <1 0 0> 0.083 242.2
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.083 184.3
AlN (mp-661) <1 0 1> <0 0 1> 0.095 305.9
Au (mp-81) <1 1 1> <0 0 1> 0.097 89.2
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.098 110.6
TiO2 (mp-390) <0 0 1> <1 0 1> 0.099 73.7
C (mp-48) <1 1 0> <0 0 1> 0.100 267.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.101 140.2
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.101 239.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.104 242.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.108 318.7
GaSe (mp-1943) <1 0 0> <1 0 0> 0.110 69.2
GaSe (mp-1943) <1 1 0> <1 1 0> 0.111 119.8
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.111 179.8
GaN (mp-804) <1 1 0> <1 0 0> 0.111 207.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.115 267.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
152 34 10 0 0 0
34 152 10 0 0 0
10 10 55 0 0 0
0 0 0 17 0 0
0 0 0 0 17 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
7 -1.5 -1 0 0 0
-1.5 7 -1 0 0 0
-1 -1 18.7 0 0 0
0 0 0 58.6 0 0
0 0 0 0 58.6 0
0 0 0 0 0 16.8
Shear Modulus GV
39 GPa
Bulk Modulus KV
52 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
2.44
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
9.11 0.00 0.00
0.00 9.11 0.00
0.00 0.00 6.47
Dielectric Tensor εij (total)
13.64 0.00 0.00
0.00 13.64 0.00
0.00 0.00 10.56
Polycrystalline dielectric constant εpoly
(electronic contribution)
8.23
Polycrystalline dielectric constant εpoly
(total)
12.61
Refractive Index n
2.87
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Be_sv Na_pv As
Final Energy/Atom
-3.6295 eV
Corrected Energy
-21.7769 eV
-21.7769 eV = -21.7769 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.79 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.99 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.71 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.91 eV
derivative discontinuity
functional
GLLB-SC
0.92 eV

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ICSD IDs
  • 100091

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)