material

ScNiGe

ID:

mp-7066

DOI:

10.17188/1286222


Tags: Scandium nickel germanide (1/1/1)

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
-0.818 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
6.24 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 428471 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Plane
* Semimetal
Enforced Semimetal with Line or Plane 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]
SiC (mp-7631) <0 0 1> <0 1 0> 0.002 58.1
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.003 157.5
SiC (mp-11714) <0 0 1> <0 1 0> 0.003 58.1
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.008 106.1
GaSe (mp-1943) <1 0 0> <1 1 0> 0.011 271.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.022 345.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.024 229.6
Ga2O3 (mp-886) <1 1 -1> <1 1 1> 0.025 242.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.027 345.1
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.031 87.2
Ge (mp-32) <1 0 0> <0 1 0> 0.033 232.6
GaN (mp-804) <1 0 1> <1 0 0> 0.043 229.6
LiF (mp-1138) <1 0 0> <0 1 0> 0.044 116.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.048 345.1
GaAs (mp-2534) <1 0 0> <0 1 0> 0.052 232.6
C (mp-66) <1 0 0> <0 1 0> 0.053 203.5
AlN (mp-661) <1 0 1> <1 0 0> 0.055 321.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.055 132.7
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.063 275.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.069 345.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.078 265.2
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.080 232.6
Mg (mp-153) <0 0 1> <1 0 0> 0.088 183.7
Ge (mp-32) <1 1 1> <0 1 0> 0.092 58.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.102 345.1
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.109 212.2
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.116 302.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.122 183.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.122 183.7
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.123 302.4
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.131 238.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.133 108.7
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.140 275.6
Mg (mp-153) <1 1 0> <0 0 1> 0.141 345.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.143 229.6
AlN (mp-661) <1 1 0> <1 1 1> 0.144 302.4
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.145 232.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.151 238.9
TiO2 (mp-390) <1 0 0> <0 1 0> 0.152 261.6
C (mp-66) <1 1 0> <0 1 0> 0.156 145.3
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.164 261.6
GaAs (mp-2534) <1 1 0> <0 1 0> 0.166 232.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.166 238.9
Al (mp-134) <1 1 0> <0 1 0> 0.170 116.3
WS2 (mp-224) <1 1 0> <0 1 0> 0.172 232.6
GaAs (mp-2534) <1 1 1> <0 1 0> 0.183 58.1
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.191 137.8
C (mp-48) <0 0 1> <0 1 0> 0.196 203.5
GaTe (mp-542812) <1 0 1> <0 1 1> 0.196 196.8
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.200 275.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
200 69 59 0 0 0
69 212 115 0 0 0
59 115 224 0 0 0
0 0 0 76 0 0
0 0 0 0 52 0
0 0 0 0 0 60
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.5 -0.7 0 0 0
-1.5 6.9 -3.2 0 0 0
-0.7 -3.2 6.3 0 0 0
0 0 0 13.1 0 0
0 0 0 0 19.4 0
0 0 0 0 0 16.6
Shear Modulus GV
64 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
123 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbSbPd (mp-20540) 0.2058 0.000 3
TbGePt (mp-22324) 0.2369 0.000 3
ScSiNi (mp-22426) 0.2233 0.000 3
ErNiSn (mp-622620) 0.2527 0.000 3
DyGePt (mp-20739) 0.2530 0.000 3
EuIn2(GeIr)4 (mp-1095411) 0.7306 0.000 4
YbAg2 (mp-568559) 0.3960 0.000 2
CaAg2 (mp-13270) 0.3727 0.000 2
EuAu2 (mp-1071698) 0.3594 0.000 2
EuAg2 (mp-1436) 0.3245 0.000 2
PuCu2 (mp-1025032) 0.3744 0.000 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 Ni_pv Ge_d
Final Energy/Atom
-6.3962 eV
Corrected Energy
-76.7544 eV
-76.7544 eV = -76.7544 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 428471
  • 86365
Submitted by
User remarks:
  • Scandium nickel germanide (1/1/1)

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)