material

Y(MnSi)2

ID:

mp-3854

DOI:

10.17188/1207535


Tags: Manganese silicon yttrium (2/2/1) High pressure experimental phase Manganese yttrium silicide (2/1/2) Yttrium manganese silicide (1/2/2)

Material Details

Final Magnetic Moment
3.549 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
-0.629 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
5.39 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
We have not yet calculated a detailed bandstructure for this material

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]
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.000 136.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.001 30.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.004 30.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.007 167.2
Mg (mp-153) <0 0 1> <0 0 1> 0.008 167.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.008 167.2
C (mp-66) <1 1 0> <1 0 1> 0.008 344.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.011 197.5
MoS2 (mp-1434) <1 1 0> <1 1 1> 0.013 117.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.013 258.3
WS2 (mp-224) <1 1 0> <1 1 1> 0.017 235.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.021 170.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.025 76.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.035 60.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.036 76.0
C (mp-48) <1 0 0> <1 0 1> 0.036 172.2
KCl (mp-23193) <1 1 0> <1 0 1> 0.042 172.2
LaF3 (mp-905) <1 0 1> <1 0 0> 0.046 282.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.049 170.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.052 161.1
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.055 288.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.062 319.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.067 136.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.071 76.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.078 282.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.078 170.9
Mg (mp-153) <1 1 1> <1 0 1> 0.093 301.3
Si (mp-149) <1 1 0> <1 1 0> 0.098 170.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.105 282.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.106 170.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.107 201.4
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.108 152.0
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.109 129.1
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.110 227.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.110 167.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.111 86.1
Ni (mp-23) <1 0 0> <0 0 1> 0.113 60.8
Ag (mp-124) <1 0 0> <0 0 1> 0.118 136.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.118 227.9
CsI (mp-614603) <1 1 1> <1 0 1> 0.120 215.2
Au (mp-81) <1 1 1> <1 0 0> 0.122 120.8
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.127 215.2
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.128 215.2
C (mp-48) <1 1 1> <0 0 1> 0.139 303.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.142 288.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.149 197.5
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.149 227.9
CsI (mp-614603) <1 1 0> <1 0 1> 0.151 86.1
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.154 170.9
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.155 215.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
192 112 82 0 0 0
112 192 82 0 0 0
82 82 210 0 0 0
0 0 0 96 0 0
0 0 0 0 96 0
0 0 0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
8.3 -4.2 -1.6 0 0 0
-4.2 8.3 -1.6 0 0 0
-1.6 -1.6 6 0 0 0
0 0 0 10.4 0 0
0 0 0 0 10.4 0
0 0 0 0 0 9.2
Shear Modulus GV
81 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
128 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
La3Cu4(P2O)2 (mp-6309) 0.5889 0.000 4
LaAl4 (mp-21109) 0.1787 0.017 2
NdAl4 (mp-1834) 0.1984 0.066 2
CaAl4 (mp-1749) 0.1315 0.012 2
KIn4 (mp-22481) 0.1219 0.000 2
PrAl4 (mp-2336) 0.1562 0.054 2
Tb(MnSi)2 (mp-5677) 0.0127 0.000 3
Dy(MnSi)2 (mp-4985) 0.0053 0.000 3
Ho(MnSi)2 (mp-5796) 0.0115 0.000 3
Nd(FeGe)2 (mp-20785) 0.0369 0.000 3
Er(MnSi)2 (mp-4729) 0.0194 0.000 3
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 Mn_pv Y_sv
Final Energy/Atom
-7.7556 eV
Corrected Energy
-38.7778 eV
-38.7778 eV = -38.7778 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 86263
  • 86264
  • 643697
  • 82937
  • 643695
  • 643698
Submitted by
User remarks:
  • High pressure experimental phase
  • Yttrium manganese 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)