material

Y2ReC2

ID:

mp-21003

DOI:

10.17188/1196248


Tags: Diyttrium catena-dicarbidorhenate(II)

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
Unknown
Formation Energy / Atom
-0.419 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
7.69 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 ↑ ↓

  • 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]
Au (mp-81) <1 0 0> <1 0 0> 0.003 261.4
Fe2O3 (mp-24972) <0 0 1> <0 1 1> 0.013 183.2
Ni (mp-23) <1 0 0> <1 0 0> 0.016 196.1
Cu (mp-30) <1 0 0> <0 1 1> 0.016 183.2
TiO2 (mp-390) <0 0 1> <0 1 1> 0.028 305.3
Ag (mp-124) <1 0 0> <1 0 0> 0.037 261.4
Ni (mp-23) <1 1 1> <0 1 0> 0.042 254.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.042 261.4
GaSe (mp-1943) <1 1 1> <0 0 1> 0.045 236.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.054 304.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.056 236.8
Au (mp-81) <1 1 1> <0 0 1> 0.057 270.7
CdTe (mp-406) <1 0 0> <1 0 0> 0.060 130.7
Ag (mp-124) <1 1 1> <0 0 1> 0.065 270.7
KP(HO2)2 (mp-23959) <0 1 0> <0 1 1> 0.067 305.3
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.077 244.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.078 130.7
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.080 248.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.081 101.5
Au (mp-81) <1 1 0> <1 1 0> 0.082 248.4
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.087 220.8
TePb (mp-19717) <1 0 0> <1 0 0> 0.087 130.7
InP (mp-20351) <1 1 0> <1 1 0> 0.092 248.4
Cu (mp-30) <1 1 1> <0 1 1> 0.102 183.2
Mg (mp-153) <1 0 1> <0 1 1> 0.103 305.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.109 165.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.110 304.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.115 101.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.117 304.5
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.125 169.2
KP(HO2)2 (mp-23959) <0 0 1> <0 1 1> 0.141 305.3
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.142 101.5
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.142 203.0
CdWO4 (mp-19387) <0 0 1> <0 1 1> 0.148 61.1
MgO (mp-1265) <1 1 0> <0 1 1> 0.155 305.3
GaN (mp-804) <1 1 1> <0 0 1> 0.160 304.5
GaSe (mp-1943) <1 1 0> <0 0 1> 0.172 236.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.173 338.3
Ag (mp-124) <1 1 0> <1 1 0> 0.173 248.4
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.187 183.2
C (mp-48) <0 0 1> <1 0 1> 0.212 73.6
AlN (mp-661) <0 0 1> <1 0 1> 0.213 220.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.215 270.7
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.224 254.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.236 135.3
BN (mp-984) <1 0 0> <0 1 0> 0.249 152.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.251 236.8
C (mp-48) <1 0 0> <0 1 0> 0.264 152.5
MgF2 (mp-1249) <1 0 0> <0 1 1> 0.273 244.3
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.284 305.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
234 77 56 0 0 0
77 217 64 0 0 0
56 64 270 0 0 0
0 0 0 52 0 0
0 0 0 0 65 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.6 -0.7 0 0 0
-1.6 5.4 -1 0 0 0
-0.7 -1 4.1 0 0 0
0 0 0 19.4 0 0
0 0 0 0 15.3 0
0 0 0 0 0 11.2
Shear Modulus GV
76 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: C Y_sv Re_pv
Final Energy/Atom
-9.1851 eV
Corrected Energy
-183.7025 eV
-183.7025 eV = -183.7025 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 69098

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)