material

Sc(CuSi)2

ID:

mp-6969

DOI:

10.17188/1285064


Tags: Scandium copper silicide (1/2/2)

Material Details

Final Magnetic Moment
0.001 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
-0.498 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
5.15 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 60379 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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]
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.001 72.9
PbSe (mp-2201) <1 1 0> <1 0 1> 0.005 164.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.010 218.8
AlN (mp-661) <0 0 1> <0 0 1> 0.011 160.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.014 131.3
CdTe (mp-406) <1 1 0> <1 0 1> 0.015 123.7
GaSe (mp-1943) <1 0 0> <0 0 1> 0.015 204.2
GaSb (mp-1156) <1 1 0> <1 0 1> 0.018 164.9
Al (mp-134) <1 0 0> <0 0 1> 0.020 131.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.024 72.9
InSb (mp-20012) <1 1 0> <1 0 1> 0.024 123.7
Mg (mp-153) <1 0 1> <0 0 1> 0.026 320.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.028 14.6
CdSe (mp-2691) <1 1 0> <1 0 1> 0.034 164.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.034 131.3
AlN (mp-661) <1 1 0> <1 1 0> 0.035 54.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.040 163.6
SiC (mp-11714) <1 1 0> <1 1 0> 0.043 54.5
CdS (mp-672) <1 0 0> <1 0 1> 0.044 288.7
Cu (mp-30) <1 0 0> <0 0 1> 0.046 116.7
Cu (mp-30) <1 1 0> <1 0 1> 0.057 164.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.058 131.3
C (mp-48) <1 1 1> <0 0 1> 0.062 335.5
SiC (mp-7631) <1 1 1> <1 1 0> 0.063 163.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.065 277.1
Te2W (mp-22693) <1 0 0> <0 0 1> 0.075 291.7
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.076 270.0
PbS (mp-21276) <1 0 0> <0 0 1> 0.082 72.9
Ge (mp-32) <1 0 0> <0 0 1> 0.086 131.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.089 115.7
Ag (mp-124) <1 1 0> <1 1 0> 0.090 218.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.098 145.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.099 102.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.099 131.3
GaN (mp-804) <0 0 1> <0 0 1> 0.102 160.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.102 115.7
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.108 164.9
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.109 154.3
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.111 175.0
Si (mp-149) <1 1 1> <1 0 0> 0.112 154.3
SiC (mp-8062) <1 1 0> <1 0 1> 0.117 82.5
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.120 288.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.122 233.4
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.122 288.7
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.123 288.7
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.125 270.0
C (mp-66) <1 0 0> <0 0 1> 0.125 116.7
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.126 218.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.130 233.4
C (mp-66) <1 1 0> <1 0 1> 0.130 164.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 75 85 0 0 0
75 186 85 0 0 0
85 85 222 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
7.1 -2 -2 0 0 0
-2 7.1 -2 0 0 0
-2 -2 6 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 17.1
Shear Modulus GV
66 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
119 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
120 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
U(MnSi)2 (mp-5683) 0.1029 0.124 3
Nd(AlGa)2 (mp-567317) 0.0476 0.000 3
Pr(AlGa)2 (mp-570255) 0.0344 0.000 3
Lu(FeB)2 (mp-12061) 0.0668 0.000 3
Ce(AlGa)2 (mp-3303) 0.1078 0.000 3
La3Cu4(P2O)2 (mp-6309) 0.6536 0.000 4
KIn4 (mp-22481) 0.1181 0.000 2
EuAl4 (mp-990191) 0.1398 0.000 2
NdAl4 (mp-1834) 0.0726 0.058 2
PrAl4 (mp-2336) 0.0328 0.037 2
CeAl4 (mp-2289) 0.1149 0.040 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
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Cu_pv Si
Final Energy/Atom
-5.5732 eV
Corrected Energy
-27.7240 eV
Uncorrected energy = -27.8660 eV Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV Corrected energy = -27.7240 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 60379
Submitted by
User remarks:
  • Scandium copper silicide (1/2/2)

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)