material

ZrCuSi

ID:

mp-22522

DOI:

10.17188/1198761


Tags: High pressure experimental phase Zirconium copper silicide (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
Non-magnetic
Formation Energy / Atom
-0.668 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
6.44 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

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%)

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]
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.009 154.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.011 309.5
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.012 108.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.014 129.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.033 232.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.045 129.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.054 309.5
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.069 270.9
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.079 270.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.084 77.4
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.096 223.5
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.107 317.3
Cu (mp-30) <1 1 0> <0 1 0> 0.109 201.9
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.110 317.3
Au (mp-81) <1 1 1> <1 0 1> 0.120 271.9
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.120 230.7
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.125 271.9
ZnTe (mp-2176) <1 1 1> <1 1 0> 0.132 335.3
CdS (mp-672) <1 1 0> <0 1 0> 0.138 201.9
BN (mp-984) <1 1 1> <0 0 1> 0.139 103.2
GaSe (mp-1943) <1 1 0> <0 0 1> 0.144 232.1
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.144 270.9
C (mp-48) <1 0 0> <0 1 0> 0.146 57.7
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.149 309.5
Au (mp-81) <1 1 0> <1 1 0> 0.150 223.5
InAs (mp-20305) <1 1 1> <1 1 0> 0.154 335.3
Te2W (mp-22693) <1 1 0> <1 1 0> 0.156 111.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.158 180.6
Ag (mp-124) <1 1 1> <1 0 1> 0.163 271.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.166 167.7
NaCl (mp-22862) <1 1 0> <1 1 1> 0.169 184.7
CdS (mp-672) <1 1 1> <0 1 0> 0.173 317.3
Si (mp-149) <1 1 0> <1 1 0> 0.174 167.7
AlN (mp-661) <0 0 1> <0 1 0> 0.175 201.9
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.176 283.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.176 257.9
SiC (mp-8062) <1 1 0> <1 1 1> 0.181 246.2
GdScO3 (mp-5690) <1 1 1> <1 0 0> 0.184 143.6
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.187 230.7
GaSe (mp-1943) <1 0 1> <1 1 0> 0.189 279.4
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.194 307.8
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.198 184.7
ZnO (mp-2133) <1 0 0> <0 1 1> 0.201 154.8
SiC (mp-11714) <1 0 0> <0 0 1> 0.203 154.8
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.205 217.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.212 115.4
SrTiO3 (mp-4651) <1 0 1> <0 1 1> 0.216 270.9
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.223 191.5
DyScO3 (mp-31120) <0 1 0> <1 1 1> 0.225 307.8
C (mp-48) <0 0 1> <0 1 0> 0.232 144.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
245 85 97 0 0 0
85 230 117 0 0 0
97 117 246 0 0 0
0 0 0 110 0 0
0 0 0 0 90 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.1 -1.5 0 0 0
-1.1 6 -2.4 0 0 0
-1.5 -2.4 5.8 0 0 0
0 0 0 9.1 0 0
0 0 0 0 11.1 0
0 0 0 0 0 11.4
Shear Modulus GV
86 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
147 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KNa4SnSb3 (mp-6758) 0.7332 0.004 4
ThSe2 (mp-7951) 0.5507 0.000 2
RbMg (mp-974974) 0.5560 0.201 2
Yb2Au (mp-570901) 0.5568 0.001 2
HoZn3 (mp-30736) 0.5904 0.000 2
US2 (mp-639) 0.5598 0.003 2
LiCaSb (mp-16264) 0.4057 0.000 3
HfSiCu (mp-22489) 0.1129 0.000 3
ZrNiSb (mp-20697) 0.4335 0.000 3
ScSiCu (mp-20083) 0.3251 0.008 3
ZrSbPd (mp-22036) 0.3739 0.000 3
Rb (mp-640416) 0.7164 0.032 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: Si Cu_pv Zr_sv
Final Energy/Atom
-6.6918 eV
Corrected Energy
-80.3018 eV
-80.3018 eV = -80.3018 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 629245
  • 87198
Submitted by
User remarks:
  • High pressure experimental phase
  • Zirconium copper silicide (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)