material

Zr2Fe3Si

ID:

mp-16336

DOI:

10.17188/1191823


Tags: Iron zirconium silicide (3/2/1)

Material Details

Final Magnetic Moment
4.005 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.532 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
7.21 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 53558 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy
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]
C (mp-48) <1 0 1> <1 1 0> 0.010 139.5
AlN (mp-661) <1 1 1> <1 0 1> 0.011 228.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.013 86.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.013 259.0
C (mp-48) <0 0 1> <0 0 1> 0.017 194.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.022 280.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.028 322.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.038 139.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.042 280.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.043 194.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.048 209.3
AlN (mp-661) <1 0 0> <0 0 1> 0.049 172.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.049 259.0
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.051 319.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.058 259.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.058 139.5
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.062 292.1
GaN (mp-804) <1 0 0> <1 0 0> 0.064 201.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.076 139.5
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.091 139.5
TeO2 (mp-2125) <1 1 1> <1 1 0> 0.092 209.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.095 280.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.096 281.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.100 322.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.105 280.6
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.116 228.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.119 21.6
Mg (mp-153) <1 0 0> <1 0 0> 0.122 201.4
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.123 228.5
Ge (mp-32) <1 1 0> <1 1 0> 0.133 139.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.137 281.9
AlN (mp-661) <1 1 0> <1 0 0> 0.140 80.5
Ni (mp-23) <1 1 1> <0 0 1> 0.149 21.6
MgF2 (mp-1249) <1 0 1> <1 0 1> 0.155 319.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.156 139.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.160 64.7
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.161 281.9
BN (mp-984) <0 0 1> <0 0 1> 0.167 21.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.171 280.6
GaN (mp-804) <1 1 1> <0 0 1> 0.172 215.8
TiO2 (mp-390) <1 1 1> <1 0 0> 0.174 161.1
C (mp-48) <1 0 0> <0 0 1> 0.175 194.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.178 194.2
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.185 280.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.186 194.2
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.199 86.3
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.201 151.1
AlN (mp-661) <0 0 1> <0 0 1> 0.207 259.0
LiF (mp-1138) <1 1 0> <1 0 0> 0.218 281.9
Te2W (mp-22693) <1 0 1> <1 0 0> 0.229 201.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
325 104 88 0 0 -0
104 325 88 0 0 0
88 88 282 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
-0 0 0 0 0 110
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.9 -0.8 0 0 0
-0.9 3.6 -0.8 0 0 0
-0.8 -0.8 4.1 0 0 0
0 0 0 13.6 0 0
0 0 0 0 13.6 0
0 0 0 0 0 9.1
Shear Modulus GV
95 GPa
Bulk Modulus KV
166 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdMgNi4 (mp-11194) 0.1624 0.000 3
Zr2Fe3Ge (mp-21040) 0.0924 0.000 3
PrCdNi4 (mp-1077088) 0.1660 0.000 3
PrMgNi4 (mp-13436) 0.1661 0.000 3
NdCdNi4 (mp-1077379) 0.1660 0.000 3
TbMg2 (mp-11497) 0.0431 0.012 2
HoMg2 (mp-13499) 0.0368 0.004 2
YMg2 (mp-11499) 0.0434 0.006 2
ErMg2 (mp-30607) 0.0434 0.001 2
DyMg2 (mp-30602) 0.0382 0.008 2
Co (mp-1072089) 0.1728 0.207 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: Zr_sv Fe_pv Si
Final Energy/Atom
-8.5158 eV
Corrected Energy
-102.1894 eV
-102.1894 eV = -102.1894 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53558
Submitted by
User remarks:
  • Iron zirconium silicide (3/2/1)

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)