material

YCBr

ID:

mp-643367

DOI:

10.17188/1280298


Tags: Yttrium bromide carbide (2/2/2)

Material Details

Final Magnetic Moment
0.017 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
-1.081 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
4.45 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 78871 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

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]
LiF (mp-1138) <1 1 1> <1 0 0> 0.003 115.9
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.005 152.6
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.005 152.6
BN (mp-984) <0 0 1> <1 0 1> 0.005 152.6
Cu (mp-30) <1 1 1> <1 0 1> 0.006 203.5
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.009 203.5
CdS (mp-672) <1 0 1> <1 1 1> 0.011 259.9
InAs (mp-20305) <1 1 0> <1 0 0> 0.011 270.5
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.011 270.5
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.011 254.4
BN (mp-984) <1 0 1> <1 1 0> 0.013 80.1
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.015 154.6
Ni (mp-23) <1 1 0> <0 0 1> 0.016 190.7
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.017 203.5
SiC (mp-11714) <0 0 1> <0 1 0> 0.017 140.2
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.017 154.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.018 140.2
AlN (mp-661) <1 0 0> <1 0 -1> 0.019 173.5
Si (mp-149) <1 1 1> <1 0 0> 0.019 154.6
TeO2 (mp-2125) <0 0 1> <1 0 -1> 0.020 130.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.022 240.2
BN (mp-984) <1 1 0> <1 0 1> 0.022 101.8
SiC (mp-11714) <1 1 0> <1 0 0> 0.022 270.5
Ni (mp-23) <1 0 0> <0 1 0> 0.024 210.3
SrTiO3 (mp-4651) <1 0 1> <1 0 -1> 0.024 216.9
Mg (mp-153) <1 0 1> <1 0 -1> 0.024 303.6
GaN (mp-804) <0 0 1> <1 0 -1> 0.029 216.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.030 354.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.031 217.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 0.032 86.7
CsI (mp-614603) <1 1 1> <1 0 -1> 0.035 216.9
NaCl (mp-22862) <1 1 1> <0 1 1> 0.036 225.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.037 270.5
GaSe (mp-1943) <0 0 1> <1 0 1> 0.039 50.9
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.039 354.1
GaSe (mp-1943) <1 0 0> <0 0 1> 0.040 136.2
TiO2 (mp-390) <1 1 1> <1 0 0> 0.042 270.5
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.044 270.5
GaN (mp-804) <1 0 0> <1 0 -1> 0.047 216.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.049 270.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 -1> 0.050 216.9
Mg (mp-153) <0 0 1> <0 0 1> 0.053 272.4
PbSe (mp-2201) <1 1 1> <1 0 1> 0.054 203.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.055 259.9
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.060 152.6
NdGaO3 (mp-3196) <1 0 1> <1 0 -1> 0.062 216.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.065 272.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.066 272.4
PbSe (mp-2201) <1 1 0> <1 0 0> 0.066 270.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.067 193.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
24 8 9 0 -1 0
8 98 9 0 4 0
9 9 59 0 -4 0
0 0 0 19 0 1
-1 4 -4 0 2 0
0 0 0 1 0 3
Compliance Tensor Sij (10-12Pa-1)
45.2 -4.4 -4.4 0 20.9 0
-4.4 12.3 -3.5 0 -32.9 0
-4.4 -3.5 21.3 0 46.6 0
0 0 0 54.5 0 -18.2
20.9 -32.9 46.6 0 641.1 0
0 0 0 -18.2 0 359.4
Shear Modulus GV
15 GPa
Bulk Modulus KV
26 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
13.14
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TbCBr (mp-1025023) 0.1405 0.000 3
GdCBr (mp-28755) 0.1118 0.000 3
U(IO4)2 (mp-30143) 0.6989 0.000 3
GdCBr (mp-567572) 0.1279 0.000 3
YCI (mp-23062) 0.2061 0.000 3
LuH2ClO2 (mp-976349) 0.6998 0.000 4
LaO3 (mp-684706) 0.7327 0.500 2
VS4 (mp-541155) 0.7282 0.000 2
H3S (mp-1063678) 0.7255 0.521 2
SbCl3 (mp-22872) 0.7156 0.000 2
H3S (mp-1097767) 0.7178 0.520 2
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 C Br
Final Energy/Atom
-6.8573 eV
Corrected Energy
-41.1437 eV
-41.1437 eV = -41.1437 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 78871
Submitted by
User remarks:
  • Yttrium bromide carbide (2/2/2)

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)