material

GaN
ID:

mp-1007824
DOI:

10.17188/1324737

Warnings: [?]
  1. Volume change > 20.0%

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
-0.293 eV

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

Energy Above Hull / Atom
0.372 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
4.02 g/cm3

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

Decomposes To
GaN
Band Gap
1.105 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%)

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]
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.000 115.7
GaSe (mp-1943) <1 0 0> <1 0 0> 0.000 274.1
C (mp-48) <1 1 0> <1 0 0> 0.000 99.7
InP (mp-20351) <1 0 0> <1 0 0> 0.000 249.2
AlN (mp-661) <1 0 0> <1 0 0> 0.001 124.6
Au (mp-81) <1 0 0> <1 0 0> 0.002 174.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.002 115.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.003 174.4
Ag (mp-124) <1 0 0> <1 0 0> 0.003 174.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.003 258.9
BN (mp-984) <1 0 1> <1 1 1> 0.004 220.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.005 106.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.005 86.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.006 62.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.008 174.4
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.008 274.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.009 124.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.011 172.6
GaTe (mp-542812) <1 0 -1> <1 1 1> 0.011 308.4
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.011 274.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.017 124.6
TiO2 (mp-390) <1 1 0> <1 1 0> 0.019 258.9
TiO2 (mp-390) <1 0 1> <1 0 0> 0.020 323.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.021 43.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.021 169.1
GaN (mp-804) <1 0 0> <1 0 0> 0.022 49.8
GaN (mp-804) <1 1 0> <1 1 0> 0.023 86.3
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.024 176.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.025 124.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.025 124.6
GaN (mp-804) <1 0 1> <1 0 0> 0.027 74.7
C (mp-66) <1 1 0> <1 0 0> 0.028 199.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.029 199.3
SiC (mp-7631) <1 1 0> <1 0 0> 0.032 249.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.035 115.7
Ni (mp-23) <1 1 0> <1 0 0> 0.035 224.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.036 115.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.039 224.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.040 249.2
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.041 185.2
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.041 274.1
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.046 132.2
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.053 199.3
GaN (mp-804) <0 0 1> <0 0 1> 0.055 8.9
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.056 274.1
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.057 129.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.059 129.5
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.061 224.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.063 220.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.067 43.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
302 130 0 0 0 0
130 302 0 0 0 0
0 0 4 0 0 0
0 0 0 -1 0 0
0 0 0 0 -1 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.7 -0.1 0 0 0
-1.7 4.1 -0.1 0 0 0
-0.1 -0.1 225.8 0 0 0
0 0 0 -1321.4 0 0
0 0 0 0 -1321.4 0
0 0 0 0 0 11.6
Shear Modulus GV
49 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
-96.99
Poisson's Ratio
0.30

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BN (mp-7991) 0.1308 0.002 2
BN (mp-685145) 0.1588 0.061 2
BN (mp-629015) 0.0955 0.003 2
BN (mp-604884) 0.0848 0.004 2
C3N (mp-1014296) 0.1495 0.357 2
B3C10N3 (mp-642462) 0.1606 0.584 3
C (mp-568286) 0.1876 0.000 1
C (mp-937760) 0.1851 0.004 1
C (mp-568806) 0.1752 0.006 1
C (mp-1018088) 0.1998 1.299 1
C (mp-48) 0.1289 0.003 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
84
U Values
--
Pseudopotentials
VASP PAW: Ga_d N
Final Energy/Atom
-5.7850 eV
Corrected Energy
-23.1402 eV
-23.1402 eV = -23.1402 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • new ICSD batch
  • MP user submission

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)