material

Mg2AgPt
ID:

mp-864932
DOI:

10.17188/1310241

Material Details

Final Magnetic Moment
0.002 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
-0.576 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
8.54 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

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.003 210.7
CdS (mp-672) <0 0 1> <1 1 1> 0.005 292.0
MgO (mp-1265) <1 1 1> <1 1 1> 0.006 219.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.016 292.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.022 210.7
Ni (mp-23) <1 0 0> <1 0 0> 0.026 210.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.033 210.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.035 337.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.035 337.1
Cu (mp-30) <1 0 0> <1 0 0> 0.037 168.6
Cu (mp-30) <1 1 1> <1 1 1> 0.044 292.0
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.058 292.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.059 84.3
GaN (mp-804) <0 0 1> <1 1 0> 0.062 178.8
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.071 210.7
BN (mp-984) <1 0 1> <1 1 1> 0.071 219.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.074 210.7
SiC (mp-11714) <0 0 1> <1 1 0> 0.082 298.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.083 298.0
Mg (mp-153) <0 0 1> <1 0 0> 0.084 210.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.084 126.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.097 210.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.097 210.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.099 178.8
C (mp-48) <0 0 1> <1 1 0> 0.105 238.4
C (mp-66) <1 0 0> <1 0 0> 0.107 168.6
Te2W (mp-22693) <1 0 0> <1 0 0> 0.110 295.0
Ge (mp-32) <1 0 0> <1 0 0> 0.112 168.6
CdS (mp-672) <1 1 1> <1 0 0> 0.115 210.7
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.125 219.0
C (mp-66) <1 1 1> <1 1 1> 0.125 292.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.137 178.8
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.143 146.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.143 295.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.145 292.0
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.171 59.6
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.182 146.0
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.186 292.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.186 168.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.187 238.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.188 219.0
Te2W (mp-22693) <0 0 1> <1 1 0> 0.190 178.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.202 337.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.218 168.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.225 337.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.229 119.2
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.234 298.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.234 210.7
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.238 238.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.241 168.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
107 82 82 0 0 0
82 107 82 0 0 0
82 82 107 0 0 0
0 0 0 59 0 0
0 0 0 0 59 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
27.9 -12.1 -12.1 0 0 0
-12.1 27.9 -12.1 0 0 0
-12.1 -12.1 27.9 0 0 0
0 0 0 16.8 0 0
0 0 0 0 16.8 0
0 0 0 0 0 16.8
Shear Modulus GV
41 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
3.57
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pr2SnHg (mp-861510) 0.0000 0.000 3
TaAlRu2 (mp-862446) 0.0000 0.000 3
LiZrRh2 (mp-865868) 0.0000 0.000 3
NdMgAu2 (mp-866064) 0.0000 0.000 3
Lu2AgIr (mp-866145) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.074 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
ZnHg3 (mp-971757) 0.0000 0.122 2
V3Cu (mp-979283) 0.0000 0.159 2
AcH3 (mp-861605) 0.0000 0.000 2
Eu3Re (mp-1006150) 0.0000 0.623 2
Li3Ag (mp-865875) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 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 Ag Pt
Final Energy/Atom
-3.6022 eV
Corrected Energy
-14.4088 eV
-14.4088 eV = -14.4088 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)