material

MgGaAg2

ID:

mp-865183

DOI:

10.17188/1310481


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
-0.150 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
7.25 g/cm3

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

Decomposes To
Stable
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

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 0 0> <1 0 0> -0.044 302.3
Si (mp-149) <1 1 1> <1 0 0> -0.035 259.1
CeO2 (mp-20194) <1 1 1> <1 0 0> -0.035 259.1
GaN (mp-804) <0 0 1> <1 0 0> -0.030 216.0
WSe2 (mp-1821) <1 0 0> <1 0 0> -0.014 302.3
GaSe (mp-1943) <0 0 1> <1 0 0> -0.001 302.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 183.2
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 224.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 172.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 244.3
SiC (mp-7631) <1 1 0> <1 1 0> 0.001 244.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.001 305.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 43.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.001 61.1
Ag (mp-124) <1 0 0> <1 0 0> 0.001 86.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.001 74.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 43.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.002 74.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.003 74.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 183.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.005 345.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.005 216.0
C (mp-48) <0 0 1> <1 1 1> 0.008 299.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.008 345.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.010 345.5
C (mp-66) <1 0 0> <1 0 0> 0.012 216.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.018 216.0
Au (mp-81) <1 0 0> <1 0 0> 0.018 86.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.020 345.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.021 224.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.021 299.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.021 345.5
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.021 299.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.021 299.2
Al (mp-134) <1 1 0> <1 1 0> 0.022 183.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.022 302.3
TiO2 (mp-390) <0 0 1> <1 1 0> 0.026 305.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.026 61.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.031 345.5
GaP (mp-2490) <1 1 1> <1 0 0> 0.033 259.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.035 345.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.048 299.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.049 244.3
AlN (mp-661) <0 0 1> <1 1 0> 0.050 305.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.053 244.3
BN (mp-984) <0 0 1> <1 1 0> 0.056 244.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.063 216.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.068 122.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.069 183.2
AlN (mp-661) <1 1 0> <1 1 0> 0.071 244.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
60 69 69 0 0 0
69 60 69 0 0 0
69 69 60 0 0 0
0 0 0 42 0 0
0 0 0 0 42 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
-75.7 40.4 40.4 0 0 0
40.4 -75.7 40.4 0 0 0
40.4 40.4 -75.7 0 0 0
0 0 0 23.6 0 0
0 0 0 0 23.6 0
0 0 0 0 0 23.6
Shear Modulus GV
24 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
-13 GPa
Bulk Modulus KR
66 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
66 GPa
Elastic Anisotropy
-14.35
Poisson's Ratio
0.46

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiMgSnPt (mp-11806) 0.0000 0.000 4
TiFeCoAs (mp-998974) 0.0000 0.146 4
LiMgSnAu (mp-7554) 0.0000 0.063 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
Na3Re (mp-982595) 0.0000 1.294 2
Tc3H (mp-972237) 0.0000 0.673 2
SbPd3 (mp-973402) 0.0000 0.057 2
SbPt3 (mp-973353) 0.0000 0.117 2
NaMo3 (mp-977181) 0.0000 0.935 2
TbYRh2 (mp-978910) 0.0000 0.008 3
TbSmHg2 (mp-971921) 0.0000 0.000 3
Pm2AgIr (mp-862977) 0.0000 0.000 3
V2TcOs (mp-865499) 0.0000 0.000 3
YbLi2Ge (mp-865735) 0.0000 0.003 3
He (mp-23158) 0.0000 0.000 1
Ta (mp-50) 0.0000 0.000 1
Cr (mp-90) 0.0000 0.000 1
Tl (mp-39) 0.0000 0.000 1
Hf (mp-100) 0.0000 0.181 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
None
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ga_d Ag
Final Energy/Atom
-2.7267 eV
Corrected Energy
-10.9068 eV
-10.9068 eV = -10.9068 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)