material

MgCu4Sn
ID:

mp-3676
DOI:

10.17188/1207223

Tags: Copper magnesium tin (4/1/1)

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
-0.114 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
7.49 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 103055 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]
SiC (mp-8062) <1 0 0> <1 0 0> 0.000 249.4
Ge (mp-32) <1 1 0> <1 1 0> 0.001 141.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 86.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 86.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.005 70.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.005 86.4
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.005 259.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.006 249.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.008 282.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.011 282.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.017 249.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.017 141.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.020 199.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.024 249.4
AlN (mp-661) <1 0 0> <1 0 0> 0.027 249.4
BN (mp-984) <0 0 1> <1 0 0> 0.032 349.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.034 259.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.036 282.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.038 349.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.038 141.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.039 259.2
Mg (mp-153) <0 0 1> <1 0 0> 0.045 349.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.046 249.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.060 86.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.060 199.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.080 211.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.082 349.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.082 349.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.083 249.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.087 249.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.089 149.6
Ni (mp-23) <1 0 0> <1 0 0> 0.091 49.9
Ni (mp-23) <1 1 0> <1 1 0> 0.094 70.5
Ni (mp-23) <1 1 1> <1 1 1> 0.095 86.4
NaCl (mp-22862) <1 1 1> <1 1 0> 0.109 282.2
C (mp-48) <0 0 1> <1 1 0> 0.119 211.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.122 349.1
C (mp-66) <1 1 0> <1 0 0> 0.134 249.4
C (mp-66) <1 1 1> <1 0 0> 0.138 349.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.140 249.4
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.161 211.6
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.190 282.2
Al (mp-134) <1 1 0> <1 1 0> 0.194 70.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.195 249.4
Al (mp-134) <1 1 1> <1 1 1> 0.196 86.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.219 249.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.230 282.2
GaAs (mp-2534) <1 1 1> <1 1 0> 0.234 282.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.244 149.6
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.249 349.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
163 69 69 0 0 0
69 163 69 0 0 0
69 69 163 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.4 -2.4 0 0 0
-2.4 8.2 -2.4 0 0 0
-2.4 -2.4 8.2 0 0 0
0 0 0 16.4 0 0
0 0 0 0 16.4 0
0 0 0 0 0 16.4
Shear Modulus GV
55 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
55 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnCu4Sn (mp-1072398) 0.0005 0.058 3
DyNi4Au (mp-1077279) 0.0010 0.000 3
SmInPt4 (mp-1077380) 0.0010 0.000 3
YbCu4Ag (mp-1077741) 0.0005 0.000 3
UInNi4 (mp-672702) 0.0005 0.014 3
Be5Co (mp-1071690) 0.0028 0.000 2
ZrCu5 (mp-30603) 0.0010 0.010 2
Be5Pt (mp-1072399) 0.0020 0.000 2
PaPt5 (mp-1077534) 0.0028 0.000 2
PuPt5 (mp-1080388) 0.0028 0.000 2
Co (mp-1072089) 0.0143 0.199 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 Cu_pv Sn_d
Final Energy/Atom
-3.7783 eV
Corrected Energy
-22.6698 eV
Uncorrected energy = -22.6698 eV Corrected energy = -22.6698 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 103055
  • 108141
Submitted by
User remarks:
  • Copper magnesium tin (4/1/1)

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)