material

Na2LiAlP2
ID:

mp-9719
DOI:

10.17188/1313662

Tags: Disodium lithium diphosphidoaluminate

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
NM
Formation Energy / Atom
-0.639 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
2.05 g/cm3

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

Decomposes To
Stable
Band Gap
1.898 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
Cmce [64]
Hall
-C 2bc 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 402083 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
Si (mp-149) <1 0 0> <0 1 0> 0.000 269.3
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.000 269.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.015 207.9
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.017 158.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.017 237.6
BN (mp-984) <0 0 1> <0 1 0> 0.022 269.3
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.023 269.3
LiF (mp-1138) <1 0 0> <0 1 0> 0.026 67.3
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.038 269.3
Ge (mp-32) <1 1 0> <1 0 0> 0.040 237.6
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.041 158.4
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.044 158.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.048 316.9
Ge (mp-32) <1 0 0> <0 1 0> 0.054 67.3
GaP (mp-2490) <1 0 0> <0 1 0> 0.055 269.3
GaSe (mp-1943) <1 0 1> <1 1 0> 0.068 207.9
GaAs (mp-2534) <1 1 0> <1 0 0> 0.074 237.6
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.077 134.6
LaF3 (mp-905) <1 0 0> <0 1 0> 0.078 269.3
Ag (mp-124) <1 1 1> <1 0 0> 0.081 237.6
GaSe (mp-1943) <0 0 1> <0 1 0> 0.087 269.3
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.088 269.3
GaAs (mp-2534) <1 0 0> <0 1 0> 0.095 67.3
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.101 237.6
WSe2 (mp-1821) <1 1 0> <0 1 1> 0.102 172.1
Ag (mp-124) <1 1 0> <0 1 0> 0.114 269.3
Au (mp-81) <1 1 1> <1 0 0> 0.117 237.6
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.118 79.2
Ag (mp-124) <1 0 0> <1 1 0> 0.121 104.0
Au (mp-81) <1 1 0> <0 1 0> 0.122 269.3
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.126 67.3
Al (mp-134) <1 1 0> <1 1 0> 0.126 207.9
Au (mp-81) <1 0 0> <1 1 0> 0.129 104.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.133 207.9
GaSe (mp-1943) <1 0 0> <1 1 0> 0.143 207.9
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.186 202.0
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.187 134.6
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.189 269.3
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.194 237.6
GaN (mp-804) <1 0 1> <1 1 0> 0.217 207.9
Mg (mp-153) <1 0 0> <1 0 0> 0.229 237.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.233 316.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.259 158.4
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.267 202.0
LiF (mp-1138) <1 1 1> <1 0 0> 0.268 237.6
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.270 134.6
GaN (mp-804) <1 0 0> <1 0 0> 0.271 237.6
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.272 269.3
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.295 237.6
InP (mp-20351) <1 0 0> <1 1 0> 0.301 104.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
78 21 27 0 0 0
21 73 22 0 0 0
27 22 73 0 0 0
0 0 0 24 0 0
0 0 0 0 43 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
15.4 -2.9 -4.9 0 0 0
-2.9 15.6 -3.6 0 0 0
-4.9 -3.6 16.7 0 0 0
0 0 0 41.2 0 0
0 0 0 0 23.1 0
0 0 0 0 0 42.9
Shear Modulus GV
28 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
7.54 -0.00 0.00
-0.00 6.07 0.00
0.00 0.00 7.12
Dielectric Tensor εij (total)
15.70 -0.00 0.00
-0.00 10.79 0.00
0.00 0.00 14.10
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.91
Polycrystalline dielectric constant εpoly
(total)
13.53
Refractive Index n
2.63
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbNaS (mp-8799) 0.4176 0.000 3
BaClF (mp-23432) 0.4184 0.000 3
BaCaGe (mp-16252) 0.3869 0.000 3
BaCaSi (mp-16253) 0.3862 0.000 3
BiOF (mp-23074) 0.4217 0.016 3
Na2LiGaAs2 (mp-9722) 0.2365 0.000 4
K2LiGaAs2 (mp-9703) 0.3125 0.000 4
K2LiInAs2 (mp-505431) 0.2822 0.000 4
K3Na2SnBi3 (mp-568329) 0.2893 0.000 4
K2NaInSb2 (mp-505767) 0.2572 0.000 4
CaH2 (mp-23713) 0.6046 0.000 2
SrH2 (mp-23714) 0.6122 0.000 2
SrAl2 (mp-1071777) 0.5845 0.013 2
Li2S (mp-1125) 0.6032 0.056 2
Eu2Ge (mp-1095642) 0.6242 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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Na_pv Li_sv Al P
Final Energy/Atom
-3.8243 eV
Corrected Energy
-91.7831 eV
-91.7831 eV = -91.7831 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 402083
Submitted by
User remarks:
  • Disodium lithium diphosphidoaluminate

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)