material

YMg2
ID:

mp-11499
DOI:

10.17188/1188010

Tags: Yttrium magnesium hydride (1/2/3) Magnesium yttrium (2/1) Magnesium yttrium hydride (2/1/3)

Material Details

Final Magnetic Moment
0.269 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
-0.086 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.012 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
2.92 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
YMg3 + YMg
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 104891 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* 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%)

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]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 222.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.008 286.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.008 206.5
C (mp-66) <1 1 1> <0 0 1> 0.012 286.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.014 222.6
BN (mp-984) <1 0 1> <0 0 1> 0.016 222.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.017 222.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.018 222.6
BN (mp-984) <0 0 1> <0 0 1> 0.019 286.2
Al (mp-134) <1 1 0> <1 1 0> 0.020 206.5
CdS (mp-672) <1 0 0> <1 0 1> 0.020 202.7
NaCl (mp-22862) <1 1 1> <0 0 1> 0.030 222.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.030 127.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.033 286.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.038 95.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.041 222.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.041 222.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.044 286.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.046 254.4
Ni (mp-23) <1 1 0> <1 1 0> 0.061 103.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.074 31.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.076 135.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.076 95.4
Mg (mp-153) <1 1 0> <0 0 1> 0.081 286.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.082 254.4
Mg (mp-153) <0 0 1> <0 0 1> 0.085 222.6
ZnO (mp-2133) <1 1 0> <1 0 1> 0.094 270.3
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.094 349.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.095 286.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.096 95.4
ZnO (mp-2133) <1 0 0> <1 1 0> 0.097 103.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.105 127.2
CdS (mp-672) <1 0 1> <1 0 0> 0.105 298.1
AlN (mp-661) <1 0 0> <1 0 0> 0.115 238.5
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.129 298.1
CdS (mp-672) <0 0 1> <0 0 1> 0.130 286.2
Ni (mp-23) <1 0 0> <0 0 1> 0.131 254.4
BN (mp-984) <1 0 0> <0 0 1> 0.136 349.8
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.144 222.6
LiAlO2 (mp-3427) <0 0 1> <1 1 1> 0.153 108.1
InP (mp-20351) <1 1 0> <0 0 1> 0.156 254.4
C (mp-48) <1 1 1> <1 0 0> 0.166 298.1
InP (mp-20351) <1 0 0> <1 0 0> 0.173 178.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.175 127.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.177 127.2
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.179 178.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.187 238.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.187 178.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.187 254.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.191 222.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
77 29 23 0 0 0
29 77 23 0 0 0
23 23 82 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
15.9 -5.2 -3 0 0 0
-5.2 15.9 -3 0 0 0
-3 -3 13.8 0 0 0
0 0 0 52.3 0 0
0 0 0 0 52.3 0
0 0 0 0 0 42.2
Shear Modulus GV
23 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
43 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NdMgNi4 (mp-11194) 0.1861 0.000 3
Zr2Fe3Ge (mp-21040) 0.0505 0.117 3
Zr2Fe3Si (mp-16336) 0.0434 0.115 3
Mn2Co3Ge (mp-22702) 0.1629 0.146 3
NdCdNi4 (mp-1077379) 0.1901 0.000 3
TmMg2 (mp-2214) 0.0334 0.003 2
TbMg2 (mp-11497) 0.0385 0.015 2
HoMg2 (mp-13499) 0.0176 0.010 2
ErMg2 (mp-30607) 0.0258 0.006 2
DyMg2 (mp-30602) 0.0283 0.014 2
Co (mp-1072089) 0.1945 0.199 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: Y_sv Mg_pv
Final Energy/Atom
-3.3081 eV
Corrected Energy
-39.6974 eV
-39.6974 eV = -39.6974 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 104891
  • 642908
  • 638306
  • 642903
  • 638304
  • 642905
  • 657964
  • 638305
  • 642901
Submitted by
User remarks:
  • Magnesium yttrium (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)